NP-MRD: Showing NP-Card for (1'r,2's,4s)-7'-bromo-2'-(6-bromo-1h-indol-3-yl)-5-hydroxy-2,2''-diimino-1'',3''-dimethyl-4',9'-dihydro-2'h,3h-dispiro[imidazole-4,3'-carbazole-1',4''-imidazolidin]-5''-one (NP0246894)

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Record Information

Version

2.0

Created at

2022-09-07 08:30:39 UTC

Updated at

2022-09-07 08:30:39 UTC

NP-MRD ID

NP0246894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2's,4s)-7'-bromo-2'-(6-bromo-1h-indol-3-yl)-5-hydroxy-2,2''-diimino-1'',3''-dimethyl-4',9'-dihydro-2'h,3h-dispiro[imidazole-4,3'-carbazole-1',4''-imidazolidin]-5''-one

Description

Dictazoline B belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on Dictazoline B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072210302D          

 38 44  0  0  1  0            999 V2000
    1.5468   -3.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4745   -2.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -2.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -1.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.4985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8021   -2.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -2.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1561    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4771   -2.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072210302D          

 38 44  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0246894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=N)N(C)[C@@]2([C@@H](C3=CNC4=CC(Br)=CC=C34)[C@]3(CC4=C2NC2=CC(Br)=CC=C42)NC(=N)N=C3O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H22Br2N8O2/c1-35-22(38)26(36(2)24(35)30)19(16-10-31-17-7-11(27)4-6-14(16)17)25(21(37)33-23(29)34-25)9-15-13-5-3-12(28)8-18(13)32-20(15)26/h3-8,10,19,30-32H,9H2,1-2H3,(H3,29,33,34,37)/t19-,25-,26+/m0/s1

> <INCHI_KEY>
OYDHIJZSLWXELA-RRWZXMNXSA-N

> <FORMULA>
C26H22Br2N8O2

> <MOLECULAR_WEIGHT>
638.324

> <EXACT_MASS>
636.023248

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
57.74105781990603

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2'S,4S)-7'-bromo-2'-(6-bromo-1H-indol-3-yl)-5-hydroxy-2,2''-diimino-1'',3''-dimethyl-2,3,4',9'-tetrahydro-2'H-dispiro[imidazole-4,3'-carbazole-1',4''-imidazolidine]-5''-one

> <JCHEM_LOGP>
2.1183867316127416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.498708966307042

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.114943030891911

> <JCHEM_PKA_STRONGEST_BASIC>
15.579295409439942

> <JCHEM_POLAR_SURFACE_AREA>
147.45

> <JCHEM_REFRACTIVITY>
169.79539999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2'S,4S)-7'-bromo-2'-(6-bromo-1H-indol-3-yl)-5-hydroxy-2,2''-diimino-1'',3''-dimethyl-4',9'-dihydro-2'H,3H-dispiro[imidazole-4,3'-carbazole-1',4''-imidazolidine]-5''-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.887  -6.361   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.897  -5.074   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.752  -4.043   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.216  -4.489   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       3.379  -2.636   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.117  -1.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.910  -2.797   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.231  -4.304   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.173  -5.024   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.434  -1.333   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.028  -0.706   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.189   0.825   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.158   1.970   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.634   3.434   0.000  0.00  0.00           C+0
HETATM   15 Br   UNK     0       1.680   4.699   0.000  0.00  0.00          Br+0
HETATM   16  C   UNK     0       4.140   3.755   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.171   2.610   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.695   1.146   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.465  -0.188   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.971  -0.508   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.447  -1.973   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.592  -0.943   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.925  -1.713   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      11.324  -0.889   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       9.605  -3.219   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       8.074  -3.380   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.710  -4.544   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.417  -3.117   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.893  -4.582   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.987  -5.828   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       6.893  -7.074   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.357  -6.598   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.691  -7.368   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.025  -6.598   0.000  0.00  0.00           C+0
HETATM   35 Br   UNK     0      12.358  -7.368   0.000  0.00  0.00          Br+0
HETATM   36  C   UNK     0      11.025  -5.058   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.691  -4.288   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.357  -5.058   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10   28                                             
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18   10   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26   28                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
CONECT   28   21    7   29                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   29   32                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₂Br₂N₈O₂

Average Mass

638.3240 Da

Monoisotopic Mass

636.02325 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1C(=N)N(C)[C@@]2([C@@H](C3=CNC4=CC(Br)=CC=C34)[C@]3(CC4=C2NC2=CC(Br)=CC=C42)NC(=N)N=C3O)C1=O

InChI Identifier

InChI=1S/C26H22Br2N8O2/c1-35-22(38)26(36(2)24(35)30)19(16-10-31-17-7-11(27)4-6-14(16)17)25(21(37)33-23(29)34-25)9-15-13-5-3-12(28)8-18(13)32-20(15)26/h3-8,10,19,30-32H,9H2,1-2H3,(H3,29,33,34,37)/t19-,25-,26+/m0/s1

InChI Key

OYDHIJZSLWXELA-RRWZXMNXSA-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 carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Alpha-amino acid or derivatives
3-alkylindole
Indole
Aryl bromide
Aryl halide
Benzenoid
Imidazolidinone
Substituted pyrrole
Heteroaromatic compound
Imidazolidine
Pyrrole
Guanidine
Carboxylic acid derivative
Azacycle
Carboximidamide
Organooxygen compound
Imine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organohalogen compound
Organobromide
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00039019

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134756892

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2's,4s)-7'-bromo-2'-(6-bromo-1h-indol-3-yl)-5-hydroxy-2,2''-diimino-1'',3''-dimethyl-4',9'-dihydro-2'h,3h-dispiro[imidazole-4,3'-carbazole-1',4''-imidazolidin]-5''-one (NP0246894)

MOL for NP0246894 ((1'r,2's,4s)-7'-bromo-2'-(6-bromo-1h-indol-3-yl)-5-hydroxy-2,2''-diimino-1'',3''-dimethyl-4',9'-dihydro-2'h,3h-dispiro[imidazole-4,3'-carbazole-1',4''-imidazolidin]-5''-one)

3D MOL for NP0246894 ((1'r,2's,4s)-7'-bromo-2'-(6-bromo-1h-indol-3-yl)-5-hydroxy-2,2''-diimino-1'',3''-dimethyl-4',9'-dihydro-2'h,3h-dispiro[imidazole-4,3'-carbazole-1',4''-imidazolidin]-5''-one)

3D SDF for NP0246894 ((1'r,2's,4s)-7'-bromo-2'-(6-bromo-1h-indol-3-yl)-5-hydroxy-2,2''-diimino-1'',3''-dimethyl-4',9'-dihydro-2'h,3h-dispiro[imidazole-4,3'-carbazole-1',4''-imidazolidin]-5''-one)

3D-SDF for NP0246894 ((1'r,2's,4s)-7'-bromo-2'-(6-bromo-1h-indol-3-yl)-5-hydroxy-2,2''-diimino-1'',3''-dimethyl-4',9'-dihydro-2'h,3h-dispiro[imidazole-4,3'-carbazole-1',4''-imidazolidin]-5''-one)

PDB for NP0246894 ((1'r,2's,4s)-7'-bromo-2'-(6-bromo-1h-indol-3-yl)-5-hydroxy-2,2''-diimino-1'',3''-dimethyl-4',9'-dihydro-2'h,3h-dispiro[imidazole-4,3'-carbazole-1',4''-imidazolidin]-5''-one)

3D PDB for NP0246894 ((1'r,2's,4s)-7'-bromo-2'-(6-bromo-1h-indol-3-yl)-5-hydroxy-2,2''-diimino-1'',3''-dimethyl-4',9'-dihydro-2'h,3h-dispiro[imidazole-4,3'-carbazole-1',4''-imidazolidin]-5''-one)

SMILES for NP0246894 ((1'r,2's,4s)-7'-bromo-2'-(6-bromo-1h-indol-3-yl)-5-hydroxy-2,2''-diimino-1'',3''-dimethyl-4',9'-dihydro-2'h,3h-dispiro[imidazole-4,3'-carbazole-1',4''-imidazolidin]-5''-one)

INCHI for NP0246894 ((1'r,2's,4s)-7'-bromo-2'-(6-bromo-1h-indol-3-yl)-5-hydroxy-2,2''-diimino-1'',3''-dimethyl-4',9'-dihydro-2'h,3h-dispiro[imidazole-4,3'-carbazole-1',4''-imidazolidin]-5''-one)

Structure for NP0246894 ((1'r,2's,4s)-7'-bromo-2'-(6-bromo-1h-indol-3-yl)-5-hydroxy-2,2''-diimino-1'',3''-dimethyl-4',9'-dihydro-2'h,3h-dispiro[imidazole-4,3'-carbazole-1',4''-imidazolidin]-5''-one)

3D Structure for NP0246894 ((1'r,2's,4s)-7'-bromo-2'-(6-bromo-1h-indol-3-yl)-5-hydroxy-2,2''-diimino-1'',3''-dimethyl-4',9'-dihydro-2'h,3h-dispiro[imidazole-4,3'-carbazole-1',4''-imidazolidin]-5''-one)