ID: ALA3814663

Max Phase: Preclinical

Molecular Formula: C20H16N2

Molecular Weight: 284.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccccc1-c1ccc(CNc2ccccc2)cc1

Standard InChI:  InChI=1S/C20H16N2/c21-14-18-6-4-5-9-20(18)17-12-10-16(11-13-17)15-22-19-7-2-1-3-8-19/h1-13,22H,15H2

Standard InChI Key:  YHVIUICNKRVEBZ-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: 284.36

Molecular Weight (Monoisotopic): 284.1313

AlogP: 4.84

#Rotatable Bonds: 4

Polar Surface Area: 35.82

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.92

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -1.17

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