ID: ALA3814494

Max Phase: Preclinical

Molecular Formula: C18H14N4

Molecular Weight: 286.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccccc1-c1ccc(CNc2cnccn2)cc1

Standard InChI:  InChI=1S/C18H14N4/c19-11-16-3-1-2-4-17(16)15-7-5-14(6-8-15)12-22-18-13-20-9-10-21-18/h1-10,13H,12H2,(H,21,22)

Standard InChI Key:  CUSFSSYBGHYTSL-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: 286.34

Molecular Weight (Monoisotopic): 286.1218

AlogP: 3.63

#Rotatable Bonds: 4

Polar Surface Area: 61.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.02

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -1.50

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