ID: ALA3085890

Max Phase: Preclinical

Molecular Formula: C15H13N3O4S

Molecular Weight: 331.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2[nH]1

Standard InChI:  InChI=1S/C15H13N3O4S/c1-10-8-11-9-12(2-7-15(11)16-10)17-23(21,22)14-5-3-13(4-6-14)18(19)20/h2-9,16-17H,1H3

Standard InChI Key:  BETFPFHWEUZUEE-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: 331.35

Molecular Weight (Monoisotopic): 331.0627

AlogP: 3.19

#Rotatable Bonds: 4

Polar Surface Area: 105.10

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.25

CX Basic pKa:

CX LogP: 2.70

CX LogD: 2.38

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.95

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