ID: ALA425837

Max Phase: Preclinical

Molecular Formula: C17H14ClN3O

Molecular Weight: 311.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C17H14ClN3O/c18-14-7-5-12(6-8-14)9-17(22)21-20-11-13-10-19-16-4-2-1-3-15(13)16/h1-8,10-11,19H,9H2,(H,21,22)/b20-11+

Standard InChI Key:  CJIOGAZAFHGGEP-RGVLZGJSSA-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: 311.77

Molecular Weight (Monoisotopic): 311.0825

AlogP: 3.51

#Rotatable Bonds: 4

Polar Surface Area: 57.25

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.80

CX Basic pKa: 1.35

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -1.47

References

1. Furci LM, Lopes P, Eakanunkul S, Zhong S, MacKerell AD, Wilks A..  (2007)  Inhibition of the bacterial heme oxygenases from Pseudomonas aeruginosa and Neisseria meningitidis: novel antimicrobial targets.,  50  (16): [PMID:17629261] [10.1021/jm0700969]

2.  (2013)  Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data