ID: ALA3814974

Max Phase: Preclinical

Molecular Formula: C21H16N2O2

Molecular Weight: 328.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccccc1-c1ccc(CNc2ccc(C(=O)O)cc2)cc1

Standard InChI:  InChI=1S/C21H16N2O2/c22-13-18-3-1-2-4-20(18)16-7-5-15(6-8-16)14-23-19-11-9-17(10-12-19)21(24)25/h1-12,23H,14H2,(H,24,25)

Standard InChI Key:  HMVHKFTYFBIKDJ-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: 328.37

Molecular Weight (Monoisotopic): 328.1212

AlogP: 4.54

#Rotatable Bonds: 5

Polar Surface Area: 73.12

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.73

CX Basic pKa: 2.38

CX LogP: 4.33

CX LogD: 1.71

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.02

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