ID: ALA3085887

Max Phase: Preclinical

Molecular Formula: C14H10N4O4S

Molecular Weight: 330.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc3nccnc3c2)cc1

Standard InChI:  InChI=1S/C14H10N4O4S/c19-18(20)11-2-4-12(5-3-11)23(21,22)17-10-1-6-13-14(9-10)16-8-7-15-13/h1-9,17H

Standard InChI Key:  JKFUHYQHTXHXGC-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: 330.33

Molecular Weight (Monoisotopic): 330.0423

AlogP: 2.34

#Rotatable Bonds: 4

Polar Surface Area: 115.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.21

CX Basic pKa: 2.31

CX LogP: 1.73

CX LogD: 1.39

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -1.96

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