NP-MRD: Showing NP-Card for Pentigetide (NP0338574)

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Record Information

Version

2.0

Created at

2024-09-11 16:08:21 UTC

Updated at

2024-09-11 16:08:21 UTC

NP-MRD ID

NP0338574

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pentigetide

Description

Pentigetide belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Pentigetide was first documented in 1991 (PMID: 1952297). Based on a literature review very few articles have been published on Pentigetide (PMID: 1903616).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262318402D          

 41 41  0  0  0  0            999 V2000
    5.1735    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -6.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -5.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -5.8596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4590    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6794   -2.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4093   -5.0105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0430   -7.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -3.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -5.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -5.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -3.6515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -5.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -6.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -6.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -8.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -2.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -3.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -4.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -4.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -1.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  6  0  0  0
 20 12  1  0  0  0  0
 21 11  1  0  0  0  0
 10 23  1  6  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 26  5  1  0  0  0  0
 26 22  1  0  0  0  0
 11 27  1  6  0  0  0
 27 19  2  0  0  0  0
 12 28  1  1  0  0  0
 28 18  2  0  0  0  0
 13 29  1  6  0  0  0
 29 17  2  0  0  0  0
 30  6  1  0  0  0  0
 30 14  1  0  0  0  0
 30 20  1  0  0  0  0
 31  9  1  0  0  0  0
 32 15  2  0  0  0  0
 33 15  1  0  0  0  0
 34 16  2  0  0  0  0
 35 16  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 39 20  2  0  0  0  0
 40 21  2  0  0  0  0
 41 21  1  0  0  0  0
M  END


  Mrv2104 05262318402D          

 41 41  0  0  0  0            999 V2000
    5.1735    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -6.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -5.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -5.8596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4590    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6794   -2.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4093   -5.0105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0430   -7.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -3.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -5.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -5.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -3.6515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -5.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -6.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -6.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -8.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -2.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -3.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -4.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -4.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -1.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  6  0  0  0
 20 12  1  0  0  0  0
 21 11  1  0  0  0  0
 10 23  1  6  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 26  5  1  0  0  0  0
 26 22  1  0  0  0  0
 11 27  1  6  0  0  0
 27 19  2  0  0  0  0
 12 28  1  1  0  0  0
 28 18  2  0  0  0  0
 13 29  1  6  0  0  0
 29 17  2  0  0  0  0
 30  6  1  0  0  0  0
 30 14  1  0  0  0  0
 30 20  1  0  0  0  0
 31  9  1  0  0  0  0
 32 15  2  0  0  0  0
 33 15  1  0  0  0  0
 34 16  2  0  0  0  0
 35 16  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 39 20  2  0  0  0  0
 40 21  2  0  0  0  0
 41 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338574

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H](CC(O)=O)C(\O)=N\[C@@H](CO)C(\O)=N\[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1\C(O)=N\[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C22H36N8O11/c23-10(7-15(32)33)17(36)29-13(9-31)18(37)28-12(8-16(34)35)20(39)30-6-2-4-14(30)19(38)27-11(21(40)41)3-1-5-26-22(24)25/h10-14,31H,1-9,23H2,(H,27,38)(H,28,37)(H,29,36)(H,32,33)(H,34,35)(H,40,41)(H4,24,25,26)/t10-,11-,12-,13-,14-/s2

> <INCHI_KEY>
KQDIGHIVUUADBZ-JQXIRTQVNA-N

> <FORMULA>
C22H36N8O11

> <MOLECULAR_WEIGHT>
588.575

> <EXACT_MASS>
588.250354011

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.41770287557316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(E)-{[(2S)-1-[(2S)-2-[(Z)-[(2S)-2-[(Z)-[(2S)-2-amino-3-carboxy-1-hydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-3-carboxypropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-5-carbamimidamidopentanoic acid

> <JCHEM_LOGP>
-7.520792011979491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.978507971390038

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.481157626069723

> <JCHEM_PKA_STRONGEST_BASIC>
12.043246687743363

> <JCHEM_POLAR_SURFACE_AREA>
338.13

> <JCHEM_REFRACTIVITY>
145.9814000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(E)-{[(2S)-1-[(2S)-2-[(Z)-[(2S)-2-[(Z)-[(2S)-2-amino-3-carboxy-1-hydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-3-carboxypropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       9.657   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.760  -6.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.657   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.236  -4.755   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.991   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.220  -6.220   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.802 -12.444   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.670  -4.834   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.095  -9.829   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.123 -10.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.323   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.135  -5.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.631  -9.353   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.990  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.947 -13.475   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.526  -5.864   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.022  -9.908   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.311  -7.847   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.990  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.279  -4.279   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.324   0.770   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.587 -10.462   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      13.658   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      10.991   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      12.324   2.310   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       8.323  -1.540   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       3.455  -6.816   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       1.486 -10.383   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       5.744  -4.755   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       4.416 -11.335   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.412 -12.999   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.627 -14.981   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.939  -5.389   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.846  -7.371   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.298  -8.401   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.846  -8.323   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.656  -1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.959  -2.773   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.656   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.990   2.310   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   11                                                       
CONECT    4    2   14                                                       
CONECT    5    1   26                                                       
CONECT    6    2   30                                                       
CONECT    7   10   15                                                       
CONECT    8   12   16                                                       
CONECT    9   13   31                                                       
CONECT   10    7   17   23                                                  
CONECT   11    3   21   27                                                  
CONECT   12    8   20   28                                                  
CONECT   13    9   18   29                                                  
CONECT   14    4   19   30                                                  
CONECT   15    7   32   33                                                  
CONECT   16    8   34   35                                                  
CONECT   17   10   29   36                                                  
CONECT   18   13   28   37                                                  
CONECT   19   14   27   38                                                  
CONECT   20   12   30   39                                                  
CONECT   21   11   40   41                                                  
CONECT   22   24   25   26                                                  
CONECT   23   10                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26    5   22                                                       
CONECT   27   11   19                                                       
CONECT   28   12   18                                                       
CONECT   29   13   17                                                       
CONECT   30    6   14   20                                                  
CONECT   31    9                                                            
CONECT   32   15                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   16                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₆N₈O₁₁

Average Mass

588.5750 Da

Monoisotopic Mass

588.25035 Da

IUPAC Name

(2S)-2-[(E)-{[(2S)-1-[(2S)-2-[(Z)-[(2S)-2-[(Z)-[(2S)-2-amino-3-carboxy-1-hydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-3-carboxypropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-5-carbamimidamidopentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

N[C@@H](CC(O)=O)C(\O)=N\[C@@H](CO)C(\O)=N\[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1\C(O)=N\[C@@H](CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1/C22H36N8O11/c23-10(7-15(32)33)17(36)29-13(9-31)18(37)28-12(8-16(34)35)20(39)30-6-2-4-14(30)19(38)27-11(21(40)41)3-1-5-26-22(24)25/h10-14,31H,1-9,23H2,(H,27,38)(H,28,37)(H,29,36)(H,32,33)(H,34,35)(H,40,41)(H4,24,25,26)/t10-,11-,12-,13-,14-/s2

InChI Key

KQDIGHIVUUADBZ-JQXIRTQVNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Aspartic acid or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty acyl
Fatty amide
N-acyl-amine
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Guanidine
Amino acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Azacycle
Organoheterocyclic compound
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
Alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Primary amine
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-7.5	ChemAxon
pKa (Strongest Acidic)	2.48	ChemAxon
pKa (Strongest Basic)	12.04	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	338.13 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	145.98 m³·mol⁻¹	ChemAxon
Polarizability	56.42 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mansmann HC Jr, Rosen J, Ziering R, Hampel F, Ratner P, Findlay S, Kniker W, Haddad Z, Daigle A: Pentigetide nasal solution: a multicenter study evaluating efficacy and safety in patients with seasonal allergic rhinitis. Ann Allergy. 1991 Oct;67(4):409-15. [PubMed:1952297 ]
Kalpaxis JG, Thayer TO: Double-blind trial of pentigetide ophthalmic solution, 0.5%, compared with cromolyn sodium, 4%, ophthalmic solution for allergic conjunctivitis. Ann Allergy. 1991 May;66(5):393-8. [PubMed:1903616 ]

Showing NP-Card for Pentigetide (NP0338574)

MOL for NP0338574 (Pentigetide)

3D MOL for NP0338574 (Pentigetide)

3D SDF for NP0338574 (Pentigetide)

3D-SDF for NP0338574 (Pentigetide)

PDB for NP0338574 (Pentigetide)

3D PDB for NP0338574 (Pentigetide)

SMILES for NP0338574 (Pentigetide)

INCHI for NP0338574 (Pentigetide)

Structure for NP0338574 (Pentigetide)

3D Structure for NP0338574 (Pentigetide)