3-(2-Carboxyethyl)-2-((4-carboxyphenyl)diazenyl)-5-hydroxy-6-methylisonicotinic acid

ID: ALA2376119

Chembl Id: CHEMBL2376119

PubChem CID: 136088914

Max Phase: Preclinical

Molecular Formula: C17H15N3O7

Molecular Weight: 373.32

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H15N3O7/c1-8-14(23)13(17(26)27)11(6-7-12(21)22)15(18-8)20-19-10-4-2-9(3-5-10)16(24)25/h2-5,23H,6-7H2,1H3,(H,21,22)(H,24,25)(H,26,27)/b20-19+

Standard InChI Key:  DJCYXKMILMSBTO-FMQUCBEESA-N

Alternative Forms

1. Parent:

   

   ALA2376119

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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: 373.32

Molecular Weight (Monoisotopic): 373.0910

AlogP: 2.92

#Rotatable Bonds: 7

Polar Surface Area: 169.74

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.88

CX Basic pKa: ┄

CX LogP: 3.63

CX LogD: -6.17

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -0.09

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