NP-MRD: Showing NP-Card for 3-{9-hydroxy-2,2-dimethyl-3-oxo-1h,9ah-imidazo[1,2-a]indol-9-yl}-2-(4-oxoquinazolin-3-yl)propanoic acid (NP0280794)

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Record Information

Version

2.0

Created at

2022-09-09 06:46:53 UTC

Updated at

2022-09-09 06:46:54 UTC

NP-MRD ID

NP0280794

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{9-hydroxy-2,2-dimethyl-3-oxo-1h,9ah-imidazo[1,2-a]indol-9-yl}-2-(4-oxoquinazolin-3-yl)propanoic acid

Description

CHEBI:181748 Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Based on a literature review very few articles have been published on CHEBI:181748.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092208462D          

 32 36  0  0  0  0            999 V2000
    4.5450   -4.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254   -4.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -5.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054   -3.9733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -3.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -4.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041   -4.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -5.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663   -3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -3.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -3.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -2.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -2.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -2.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -0.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532   -1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -1.1462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111    0.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400   -1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -2.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END

     RDKit          3D

 54 58  0  0  0  0  0  0  0  0999 V2000
   -3.7924   -3.2544   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -2.2261    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -2.7617    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -1.7547   -0.1666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.4312   -0.6629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1748    0.1086    0.1167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111   -0.9979    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -0.9435    0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    1.5138    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    2.5279    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    3.8367    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    4.1129    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    3.0786    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657    1.7636   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    0.5024   -0.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3414   -0.1125    0.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    0.4232   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    1.1425   -1.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8164    0.9314   -2.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976    1.8847   -3.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -0.2533   -3.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    0.7931   -0.5903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693    1.3193    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    1.0411    1.6445 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    0.2196    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -0.0492    2.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254   -0.9069    2.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -1.4687    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2639   -1.1897    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2082   -0.3448    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -0.0385   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -0.5969   -1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603   -3.8231   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -3.9551   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8090   -3.4270    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -1.9012    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6231   -2.3977   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -0.3709   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    2.2859    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060    4.6062    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    5.1449    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679    3.4390   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -0.2804    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -0.6819   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    0.6582   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    2.2387   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -0.8611   -3.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805    1.9964    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    0.3902    3.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286   -1.1111    3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046   -2.1469    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760   -1.6435   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
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 29 30  2  0
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 31 32  2  0
 18 19  1  0
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 19 20  2  0
  7  2  1  0
 14  9  1  0
 31 22  1  0
 15  5  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
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  3 38  1  0
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  5 40  1  6
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 18 48  1  6
 23 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 21 49  1  0
M  END


  Mrv1652309092208462D          

 32 36  0  0  0  0            999 V2000
    4.5450   -4.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254   -4.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -5.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054   -3.9733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -3.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -4.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041   -4.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -5.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663   -3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -3.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -3.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -2.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -2.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -2.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -0.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532   -1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -1.1462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111    0.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1545   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400   -1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -2.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0280794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)NC2N(C1=O)C1=CC=CC=C1C2(O)CC(N1C=NC2=CC=CC=C2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N4O5/c1-22(2)21(31)27-16-10-6-4-8-14(16)23(32,20(27)25-22)11-17(19(29)30)26-12-24-15-9-5-3-7-13(15)18(26)28/h3-10,12,17,20,25,32H,11H2,1-2H3,(H,29,30)

> <INCHI_KEY>
BMFPATPGMGPSGR-UHFFFAOYSA-N

> <FORMULA>
C23H22N4O5

> <MOLECULAR_WEIGHT>
434.452

> <EXACT_MASS>
434.159019824

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.91079752342422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{9-hydroxy-2,2-dimethyl-3-oxo-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-9-yl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid

> <JCHEM_LOGP>
-0.5712896056805239

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.93488847382459

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.32754134410009

> <JCHEM_PKA_STRONGEST_BASIC>
5.287505252503127

> <JCHEM_POLAR_SURFACE_AREA>
122.53999999999999

> <JCHEM_REFRACTIVITY>
115.07609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-{9-hydroxy-2,2-dimethyl-3-oxo-1H,9aH-imidazo[1,2-a]indol-9-yl}-2-(4-oxoquinazolin-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       8.484  -9.097   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.954  -8.920   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.938 -10.460   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.290  -7.417   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.965  -6.633   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.809  -7.651   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.421  -9.065   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.637 -10.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.484  -6.867   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.014  -7.328   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.881  -6.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.217  -4.783   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.686  -4.322   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.820  -5.365   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.353  -5.220   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.385  -3.680   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.687  -4.450   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.687  -2.910   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.353  -2.140   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.353  -0.600   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.019  -2.910   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       8.020  -2.140   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       8.020  -0.600   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       9.354   0.170   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      10.688  -0.600   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.021   0.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.355  -0.600   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.355  -2.140   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.021  -2.910   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.688  -2.140   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.354  -2.910   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.354  -4.450   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14    5   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   22   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂N₄O₅

Average Mass

434.4520 Da

Monoisotopic Mass

434.15902 Da

IUPAC Name

3-{9-hydroxy-2,2-dimethyl-3-oxo-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-9-yl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid

Traditional Name

3-{9-hydroxy-2,2-dimethyl-3-oxo-1H,9aH-imidazo[1,2-a]indol-9-yl}-2-(4-oxoquinazolin-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC1(C)NC2N(C1=O)C1=CC=CC=C1C2(O)CC(N1C=NC2=CC=CC=C2C1=O)C(O)=O

InChI Identifier

InChI=1S/C23H22N4O5/c1-22(2)21(31)27-16-10-6-4-8-14(16)23(32,20(27)25-22)11-17(19(29)30)26-12-24-15-9-5-3-7-13(15)18(26)28/h3-10,12,17,20,25,32H,11H2,1-2H3,(H,29,30)

InChI Key

BMFPATPGMGPSGR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Quinazoline
Indole or derivatives
Pyrimidone
Imidazolidinone
Benzenoid
Pyrimidine
Imidazolidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Tertiary alcohol
Amino acid or derivatives
Carboxamide group
Amino acid
Tertiary amine
Lactam
Carboxylic acid derivative
Carboxylic acid
Azacycle
Secondary amine
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organic oxide
Carbonyl group
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.57	ChemAxon
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	5.29	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	115.08 m³·mol⁻¹	ChemAxon
Polarizability	43.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22369733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45359180

PDB ID

Not Available

ChEBI ID

181748

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{9-hydroxy-2,2-dimethyl-3-oxo-1h,9ah-imidazo[1,2-a]indol-9-yl}-2-(4-oxoquinazolin-3-yl)propanoic acid (NP0280794)

MOL for NP0280794 (3-{9-hydroxy-2,2-dimethyl-3-oxo-1h,9ah-imidazo[1,2-a]indol-9-yl}-2-(4-oxoquinazolin-3-yl)propanoic acid)

3D MOL for NP0280794 (3-{9-hydroxy-2,2-dimethyl-3-oxo-1h,9ah-imidazo[1,2-a]indol-9-yl}-2-(4-oxoquinazolin-3-yl)propanoic acid)

3D SDF for NP0280794 (3-{9-hydroxy-2,2-dimethyl-3-oxo-1h,9ah-imidazo[1,2-a]indol-9-yl}-2-(4-oxoquinazolin-3-yl)propanoic acid)

3D-SDF for NP0280794 (3-{9-hydroxy-2,2-dimethyl-3-oxo-1h,9ah-imidazo[1,2-a]indol-9-yl}-2-(4-oxoquinazolin-3-yl)propanoic acid)

PDB for NP0280794 (3-{9-hydroxy-2,2-dimethyl-3-oxo-1h,9ah-imidazo[1,2-a]indol-9-yl}-2-(4-oxoquinazolin-3-yl)propanoic acid)

3D PDB for NP0280794 (3-{9-hydroxy-2,2-dimethyl-3-oxo-1h,9ah-imidazo[1,2-a]indol-9-yl}-2-(4-oxoquinazolin-3-yl)propanoic acid)

SMILES for NP0280794 (3-{9-hydroxy-2,2-dimethyl-3-oxo-1h,9ah-imidazo[1,2-a]indol-9-yl}-2-(4-oxoquinazolin-3-yl)propanoic acid)

INCHI for NP0280794 (3-{9-hydroxy-2,2-dimethyl-3-oxo-1h,9ah-imidazo[1,2-a]indol-9-yl}-2-(4-oxoquinazolin-3-yl)propanoic acid)

Structure for NP0280794 (3-{9-hydroxy-2,2-dimethyl-3-oxo-1h,9ah-imidazo[1,2-a]indol-9-yl}-2-(4-oxoquinazolin-3-yl)propanoic acid)

3D Structure for NP0280794 (3-{9-hydroxy-2,2-dimethyl-3-oxo-1h,9ah-imidazo[1,2-a]indol-9-yl}-2-(4-oxoquinazolin-3-yl)propanoic acid)