3-(2-((2,5-Disulfophenyl)diazenyl)-4-formyl-5-hydroxy-6-methylpyridin-3-yl)propanoic acid

ID: ALA2376126

Chembl Id: CHEMBL2376126

PubChem CID: 136088910

Max Phase: Preclinical

Molecular Formula: C16H15N3O10S2

Molecular Weight: 473.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(CCC(=O)O)c(C=O)c1O

Standard InChI:  InChI=1S/C16H15N3O10S2/c1-8-15(23)11(7-20)10(3-5-14(21)22)16(17-8)19-18-12-6-9(30(24,25)26)2-4-13(12)31(27,28)29/h2,4,6-7,23H,3,5H2,1H3,(H,21,22)(H,24,25,26)(H,27,28,29)/b19-18+

Standard InChI Key:  DRLAZBVZFMPCLR-VHEBQXMUSA-N

Alternative Forms

1. Parent:

   

   ALA2376126

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 473.44

Molecular Weight (Monoisotopic): 473.0199

AlogP: 1.83

#Rotatable Bonds: 8

Polar Surface Area: 220.95

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -3.22

CX Basic pKa: ┄

CX LogP: -2.30

CX LogD: -6.59

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.25

Np Likeness Score: -0.25

References

1. Jung KY, Cho JH, Lee JS, Kim HJ, Kim YC..  (2013)  Synthesis and structure-activity relationships of carboxylic acid derivatives of pyridoxal as P2X receptor antagonists.,  21  (9): [PMID:23510563] [10.1016/j.bmc.2013.01.073]

Source

Source(1):

• Scientific Literature