ID: ALA3085898

Max Phase: Preclinical

Molecular Formula: C13H10N4O4S

Molecular Weight: 318.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1

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

Standard InChI Key:  POZUMMMWEWLCRL-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: 7.19

CX Basic pKa: 1.78

CX LogP: 1.72

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -2.35

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