4-((3-(2-Carboxyethyl)-4-formyl-5-hydroxy-6-methylpyridin-2-yl)diazenyl)benzoic acid

ID: ALA2376118

Chembl Id: CHEMBL2376118

PubChem CID: 136082632

Max Phase: Preclinical

Molecular Formula: C17H15N3O6

Molecular Weight: 357.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(CCC(=O)O)c(C=O)c1O

Standard InChI:  InChI=1S/C17H15N3O6/c1-9-15(24)13(8-21)12(6-7-14(22)23)16(18-9)20-19-11-4-2-10(3-5-11)17(25)26/h2-5,8,24H,6-7H2,1H3,(H,22,23)(H,25,26)/b20-19+

Standard InChI Key:  UWCDFHGYLDKCRS-FMQUCBEESA-N

Alternative Forms

1. Parent:

   

   ALA2376118

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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: 357.32

Molecular Weight (Monoisotopic): 357.0961

AlogP: 3.04

#Rotatable Bonds: 7

Polar Surface Area: 149.51

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.99

CX Basic pKa: ┄

CX LogP: 3.69

CX LogD: -3.71

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: 0.01

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