ID: ALA4290485

Max Phase: Preclinical

Molecular Formula: C16H11ClN6

Molecular Weight: 322.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1cc(-c2nnn[nH]2)ccc1-c1ccc(-n2ccnc2)cc1

Standard InChI:  InChI=1S/C16H11ClN6/c17-15-9-12(16-19-21-22-20-16)3-6-14(15)11-1-4-13(5-2-11)23-8-7-18-10-23/h1-10H,(H,19,20,21,22)

Standard InChI Key:  BQLUXQRYHTVVRM-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: 322.76

Molecular Weight (Monoisotopic): 322.0734

AlogP: 3.37

#Rotatable Bonds: 3

Polar Surface Area: 72.28

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.27

CX Basic pKa: 6.06

CX LogP: 2.03

CX LogD: 1.66

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -2.19

References

1. Muthukaman N, Deshmukh S, Tondlekar S, Tambe M, Pisal D, Sarode N, Mhatre S, Chakraborti S, Shah D, Bhosale VM, Kulkarni A, Mahat MYA, Jadhav SB, Gudi GS, Khairatkar-Joshi N, Gharat LA..  (2018)  Discovery of 5-(2-chloro-4'-(1H-imidazol-1-yl)-[1,1'-biphenyl]-4-yl)-1H-tetrazole as potent and orally efficacious S-nitrosoglutathione reductase (GSNOR) inhibitors for the potential treatment of COPD.,  28  (23-24): [PMID:30340896] [10.1016/j.bmcl.2018.10.012]

Source

Source(1):

• Scientific Literature