ID: ALA3814111

Max Phase: Preclinical

Molecular Formula: C21H15F3N2

Molecular Weight: 352.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccccc1-c1ccc(CNc2cccc(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C21H15F3N2/c22-21(23,24)18-5-3-6-19(12-18)26-14-15-8-10-16(11-9-15)20-7-2-1-4-17(20)13-25/h1-12,26H,14H2

Standard InChI Key:  UYMJZACIWZCTAP-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: 352.36

Molecular Weight (Monoisotopic): 352.1187

AlogP: 5.86

#Rotatable Bonds: 4

Polar Surface Area: 35.82

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.42

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -1.49

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