ID: ALA3085888

Max Phase: Preclinical

Molecular Formula: C14H10ClN3O2S

Molecular Weight: 319.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Nc1ccc2nccnc2c1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C14H10ClN3O2S/c15-10-1-4-12(5-2-10)21(19,20)18-11-3-6-13-14(9-11)17-8-7-16-13/h1-9,18H

Standard InChI Key:  JCQKZEULFQGXCU-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: 319.77

Molecular Weight (Monoisotopic): 319.0182

AlogP: 3.08

#Rotatable Bonds: 3

Polar Surface Area: 71.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.74

CX Basic pKa: 2.31

CX LogP: 2.39

CX LogD: 2.25

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.93

References

1. Galiana-Roselló C, Bilbao-Ramos P, Dea-Ayuela MA, Rolón M, Vega C, Bolás-Fernández F, García-España E, Alfonso J, Coronel C, González-Rosende ME..  (2013)  In vitro and in vivo antileishmanial and trypanocidal studies of new N-benzene- and N-naphthalenesulfonamide derivatives.,  56  (22): [PMID:24151871] [10.1021/jm4006127]

Source

Source(1):

• Scientific Literature