ID: ALA3085892

Max Phase: Preclinical

Molecular Formula: C15H14N2O2S

Molecular Weight: 286.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2cc(NS(=O)(=O)c3ccccc3)ccc2[nH]1

Standard InChI:  InChI=1S/C15H14N2O2S/c1-11-9-12-10-13(7-8-15(12)16-11)17-20(18,19)14-5-3-2-4-6-14/h2-10,16-17H,1H3

Standard InChI Key:  JMBGVXBLRFOFPK-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: 286.36

Molecular Weight (Monoisotopic): 286.0776

AlogP: 3.28

#Rotatable Bonds: 3

Polar Surface Area: 61.96

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.78

CX Basic pKa:

CX LogP: 2.76

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -1.78

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