ID: ALA594199

Max Phase: Preclinical

Molecular Formula: C13H10N4O4S

Molecular Weight: 318.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc3[nH]ncc3c2)cc1

Standard InChI:  InChI=1S/C13H10N4O4S/c18-17(19)11-2-4-12(5-3-11)22(20,21)16-10-1-6-13-9(7-10)8-14-15-13/h1-8,16H,(H,14,15)

Standard InChI Key:  ALZQGHRYVMAIDH-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: 318.31

Molecular Weight (Monoisotopic): 318.0423

AlogP: 2.27

#Rotatable Bonds: 4

Polar Surface Area: 117.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.23

CX Basic pKa: 1.97

CX LogP: 1.72

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -2.30

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