ID: ALA3814164

Max Phase: Preclinical

Molecular Formula: C16H13N5

Molecular Weight: 275.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccccc1-c1ccc(CNn2cnnc2)cc1

Standard InChI:  InChI=1S/C16H13N5/c17-9-15-3-1-2-4-16(15)14-7-5-13(6-8-14)10-20-21-11-18-19-12-21/h1-8,11-12,20H,10H2

Standard InChI Key:  RUHCSESRLZHLKE-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: 275.31

Molecular Weight (Monoisotopic): 275.1171

AlogP: 2.56

#Rotatable Bonds: 4

Polar Surface Area: 66.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.58

CX LogP: 1.38

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -1.35

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