TCMDC-143643

ID: ALA3431440

Chembl Id: CHEMBL3431440

PubChem CID: 91800829

Max Phase: Preclinical

Molecular Formula: C18H22BrCl2N3OS

Molecular Weight: 406.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Br)sc1CNCCCNc1cc(=O)c2ccccc2[nH]1.Cl.Cl

Standard InChI:  InChI=1S/C18H20BrN3OS.2ClH/c1-12-9-17(19)24-16(12)11-20-7-4-8-21-18-10-15(23)13-5-2-3-6-14(13)22-18;;/h2-3,5-6,9-10,20H,4,7-8,11H2,1H3,(H2,21,22,23);2*1H

Standard InChI Key:  PZKCVSIGWVRSIJ-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

Calculated Properties

Molecular Weight: 406.35

Molecular Weight (Monoisotopic): 405.0510

AlogP: 4.25

#Rotatable Bonds: 7

Polar Surface Area: 56.92

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.98

CX LogP: 4.66

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -0.72

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