ID: ALA3085905

Max Phase: Preclinical

Molecular Formula: C15H11N3O4S

Molecular Weight: 329.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nccc3ccccc23)cc1

Standard InChI:  InChI=1S/C15H11N3O4S/c19-18(20)12-5-7-13(8-6-12)23(21,22)17-15-14-4-2-1-3-11(14)9-10-16-15/h1-10H,(H,16,17)

Standard InChI Key:  CPLCAXMQQYCQNV-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: 329.34

Molecular Weight (Monoisotopic): 329.0470

AlogP: 2.94

#Rotatable Bonds: 4

Polar Surface Area: 102.20

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.09

CX Basic pKa: 0.81

CX LogP: 2.77

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -1.48

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