ID: ALA3814987

Max Phase: Preclinical

Molecular Formula: C22H17N3OS

Molecular Weight: 371.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2nc(NCc3ccc(-c4ccccc4C#N)cc3)sc2c1

Standard InChI:  InChI=1S/C22H17N3OS/c1-26-18-10-11-20-21(12-18)27-22(25-20)24-14-15-6-8-16(9-7-15)19-5-3-2-4-17(19)13-23/h2-12H,14H2,1H3,(H,24,25)

Standard InChI Key:  KWYXSXFMDGOCIY-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: 371.47

Molecular Weight (Monoisotopic): 371.1092

AlogP: 5.46

#Rotatable Bonds: 5

Polar Surface Area: 57.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.58

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -1.82

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