ID: ALA3814560

Max Phase: Preclinical

Molecular Formula: C20H15N3O2

Molecular Weight: 329.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccccc1-c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1

Standard InChI:  InChI=1S/C20H15N3O2/c21-13-17-4-1-2-7-20(17)16-10-8-15(9-11-16)14-22-18-5-3-6-19(12-18)23(24)25/h1-12,22H,14H2

Standard InChI Key:  FNUVUHDKZCFQMA-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: 329.36

Molecular Weight (Monoisotopic): 329.1164

AlogP: 4.75

#Rotatable Bonds: 5

Polar Surface Area: 78.96

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.07

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -1.56

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