ID: ALA3814600

Max Phase: Preclinical

Molecular Formula: C24H22FN3O

Molecular Weight: 387.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccccc1-c1ccc(CNc2ccc(N3CCOCC3)c(F)c2)cc1

Standard InChI:  InChI=1S/C24H22FN3O/c25-23-15-21(9-10-24(23)28-11-13-29-14-12-28)27-17-18-5-7-19(8-6-18)22-4-2-1-3-20(22)16-26/h1-10,15,27H,11-14,17H2

Standard InChI Key:  SLFSDJBIAITISQ-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: 387.46

Molecular Weight (Monoisotopic): 387.1747

AlogP: 4.81

#Rotatable Bonds: 5

Polar Surface Area: 48.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.84

CX LogP: 4.71

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -1.79

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