ID: ALA3085907

Max Phase: Preclinical

Molecular Formula: C15H12N2O2S

Molecular Weight: 284.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Nc1nccc2ccccc12)c1ccccc1

Standard InChI:  InChI=1S/C15H12N2O2S/c18-20(19,13-7-2-1-3-8-13)17-15-14-9-5-4-6-12(14)10-11-16-15/h1-11H,(H,16,17)

Standard InChI Key:  KVYHYIZLSKLRHC-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: 284.34

Molecular Weight (Monoisotopic): 284.0619

AlogP: 3.04

#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: 6.60

CX Basic pKa: 0.81

CX LogP: 2.83

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -1.19

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