ID: ALA3085906

Max Phase: Preclinical

Molecular Formula: C15H11ClN2O2S

Molecular Weight: 318.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Nc1nccc2ccccc12)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H11ClN2O2S/c16-12-5-7-13(8-6-12)21(19,20)18-15-14-4-2-1-3-11(14)9-10-17-15/h1-10H,(H,17,18)

Standard InChI Key:  MKQTZFCUWUEUCO-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: 318.79

Molecular Weight (Monoisotopic): 318.0230

AlogP: 3.69

#Rotatable Bonds: 3

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.59

CX Basic pKa: 0.81

CX LogP: 3.43

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.40

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