ID: ALA3085897

Max Phase: Preclinical

Molecular Formula: C17H13N3O2S

Molecular Weight: 323.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Nc1ccc2[nH]ncc2c1)c1cccc2ccccc12

Standard InChI:  InChI=1S/C17H13N3O2S/c21-23(22,17-7-3-5-12-4-1-2-6-15(12)17)20-14-8-9-16-13(10-14)11-18-19-16/h1-11,20H,(H,18,19)

Standard InChI Key:  WQWOWDPDHHOERG-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: 323.38

Molecular Weight (Monoisotopic): 323.0728

AlogP: 3.52

#Rotatable Bonds: 3

Polar Surface Area: 74.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.45

CX Basic pKa: 1.97

CX LogP: 2.77

CX LogD: 2.54

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: -1.89

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