ID: ALA3814475

Max Phase: Preclinical

Molecular Formula: C20H15N3O2

Molecular Weight: 329.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccccc1-c1ccc(CNc2ccccc2[N+](=O)[O-])cc1

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

Standard InChI Key:  XCXBKBPNROJSJY-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: 13.58

CX Basic pKa: 0.84

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -1.55

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