ID: ALA5268288

Max Phase: Preclinical

Molecular Formula: C24H22ClN

Molecular Weight: 359.90

Representations

Canonical SMILES:  Clc1ccc(CN2CCC(C3c4ccccc4-c4ccccc43)C2)cc1

Standard InChI:  InChI=1S/C24H22ClN/c25-19-11-9-17(10-12-19)15-26-14-13-18(16-26)24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-12,18,24H,13-16H2

Standard InChI Key:  XYGQXGFJNHBSTC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 359.90

Molecular Weight (Monoisotopic): 359.1441

AlogP: 5.97

#Rotatable Bonds: 3

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.23

CX LogP: 5.96

CX LogD: 4.14

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -0.78

References

1. Matviiuk T, Madacki J, Mori G, Orena BS, Menendez C, Kysil A, André-Barrès C, Rodriguez F, Korduláková J, Mallet-Ladeira S, Voitenko Z, Pasca MR, Lherbet C, Baltas M..  (2016)  Pyrrolidinone and pyrrolidine derivatives: Evaluation as inhibitors of InhA and Mycobacterium tuberculosis.,  123  [PMID:27490025] [10.1016/j.ejmech.2016.07.028]

Source

Source(1):

• Scientific Literature