ID: ALA3815003

Max Phase: Preclinical

Molecular Formula: C20H14ClN3O2

Molecular Weight: 363.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccccc1-c1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C20H14ClN3O2/c21-17-9-10-19(20(11-17)24(25)26)23-13-14-5-7-15(8-6-14)18-4-2-1-3-16(18)12-22/h1-11,23H,13H2

Standard InChI Key:  ALFCZMILNCSNCN-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: 363.80

Molecular Weight (Monoisotopic): 363.0775

AlogP: 5.40

#Rotatable Bonds: 5

Polar Surface Area: 78.96

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.31

CX Basic pKa: 0.59

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -1.76

References

1. Khan FA, Patil RH, Shinde DB, Sangshetti JN..  (2016)  Bacterial Peptide deformylase inhibition of cyano substituted biaryl analogs: Synthesis, in vitro biological evaluation, molecular docking study and in silico ADME prediction.,  24  (16): [PMID:27269198] [10.1016/j.bmc.2016.05.051]

Source

Source(1):

• Scientific Literature