ID: ALA2335097

Max Phase: Preclinical

Molecular Formula: C7H8ClNO3

Molecular Weight: 154.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[n+]1ccc(C(=O)O)c(O)c1.[Cl-]

Standard InChI:  InChI=1S/C7H7NO3.ClH/c1-8-3-2-5(7(10)11)6(9)4-8;/h2-4H,1H3,(H-,9,10,11);1H

Standard InChI Key:  RICCHQADFNLWJP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 154.14

Molecular Weight (Monoisotopic): 154.0499

AlogP: -0.09

#Rotatable Bonds: 1

Polar Surface Area: 61.41

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.77

CX Basic pKa:

CX LogP: -3.18

CX LogD: -4.17

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.56

Np Likeness Score: 0.62

References

1. Brun P, Dean A, Di Marco V, Surajit P, Castagliuolo I, Carta D, Ferlin MG..  (2013)  Peroxisome proliferator-activated receptor-γ mediates the anti-inflammatory effect of 3-hydroxy-4-pyridinecarboxylic acid derivatives: synthesis and biological evaluation.,  62  [PMID:23416190] [10.1016/j.ejmech.2013.01.024]

Source

Source(1):

• Scientific Literature