ID: ALA3431427

Max Phase: Preclinical

Molecular Formula: C20H26ClN3O2S

Molecular Weight: 407.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)Cc1ccc(N2CCC(NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1

Standard InChI:  InChI=1S/C20H26ClN3O2S/c1-23(2)15-16-3-7-19(8-4-16)24-13-11-18(12-14-24)22-27(25,26)20-9-5-17(21)6-10-20/h3-10,18,22H,11-15H2,1-2H3

Standard InChI Key:  BLUUZKBHLUJLOS-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: 407.97

Molecular Weight (Monoisotopic): 407.1434

AlogP: 3.35

#Rotatable Bonds: 6

Polar Surface Area: 52.65

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.73

CX Basic pKa: 8.97

CX LogP: 2.85

CX LogD: 1.59

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.80

Np Likeness Score: -1.93

References

1. Imanol Pena, M. Pilar Manzano, Juan Cantizani, Albane Kessler, Julio Alonso-Padilla, Ana I. Bardera, Emilio Alvarez, Gonzalo Colmenarejo, Ignacio Cotillo, Irene Roquero, Francisco de Dios-Anton, Vanessa Barroso, Ana Rodriguez, David W. Gray, Miguel Navarro, Vinod Kumar, Alexander Sherstnev, David Drewry, James R. Brown, Jose M. Fiandor & J. Julio Martin.. GSK Tres Cantos Anti-Kinetoplastid Screening (TCAKS) Data.,  [10.6019/CHEMBL3430912]

Source

Source(1):

• GSK Kinetoplastid Screening