ID: ALA3085895

Max Phase: Preclinical

Molecular Formula: C13H11N3O2S

Molecular Weight: 273.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Nc1ccc2[nH]ncc2c1)c1ccccc1

Standard InChI:  InChI=1S/C13H11N3O2S/c17-19(18,12-4-2-1-3-5-12)16-11-6-7-13-10(8-11)9-14-15-13/h1-9,16H,(H,14,15)

Standard InChI Key:  MYZXIZXWICYCBX-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: 273.32

Molecular Weight (Monoisotopic): 273.0572

AlogP: 2.36

#Rotatable Bonds: 3

Polar Surface Area: 74.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.77

CX Basic pKa: 1.97

CX LogP: 1.78

CX LogD: 1.65

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -2.18

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