ID: ALA3085886

Max Phase: Preclinical

Molecular Formula: C19H14N2O2S

Molecular Weight: 334.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Nc1cccc2cnccc12)c1cccc2ccccc12

Standard InChI:  InChI=1S/C19H14N2O2S/c22-24(23,19-10-4-6-14-5-1-2-8-17(14)19)21-18-9-3-7-15-13-20-12-11-16(15)18/h1-13,21H

Standard InChI Key:  IIYYCNSFYKNYCK-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: 334.40

Molecular Weight (Monoisotopic): 334.0776

AlogP: 4.19

#Rotatable Bonds: 3

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.26

CX Basic pKa: 5.02

CX LogP: 3.22

CX LogD: 2.91

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: -1.37

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