ID: ALA594928

Max Phase: Preclinical

Molecular Formula: C10H8N4O4S

Molecular Weight: 280.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cnccn2)cc1

Standard InChI:  InChI=1S/C10H8N4O4S/c15-14(16)8-1-3-9(4-2-8)19(17,18)13-10-7-11-5-6-12-10/h1-7H,(H,12,13)

Standard InChI Key:  SCWBAEJPJWWUBB-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: 280.27

Molecular Weight (Monoisotopic): 280.0266

AlogP: 1.19

#Rotatable Bonds: 4

Polar Surface Area: 115.09

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.80

CX Basic pKa:

CX LogP: 0.56

CX LogD: -0.31

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -2.02

References

1. Dea-Ayuela MA, Castillo E, Gonzalez-Alvarez M, Vega C, Rolón M, Bolás-Fernández F, Borrás J, González-Rosende ME..  (2009)  In vivo and in vitro anti-leishmanial activities of 4-nitro-N-pyrimidin- and N-pyrazin-2-ylbenzenesulfonamides, and N2-(4-nitrophenyl)-N1-propylglycinamide.,  17  (21): [PMID:19811921] [10.1016/j.bmc.2009.09.030]

2. 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