TCMDC-143645

ID: ALA3431442

Chembl Id: CHEMBL3431442

PubChem CID: 91800832

Max Phase: Preclinical

Molecular Formula: C18H20Cl2F3N3OS

Molecular Weight: 381.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.O=c1cc(NCCCNCc2cc(C(F)(F)F)cs2)[nH]c2ccccc12

Standard InChI:  InChI=1S/C18H18F3N3OS.2ClH/c19-18(20,21)12-8-13(26-11-12)10-22-6-3-7-23-17-9-16(25)14-4-1-2-5-15(14)24-17;;/h1-2,4-5,8-9,11,22H,3,6-7,10H2,(H2,23,24,25);2*1H

Standard InChI Key:  PCIRNJWONYJHDH-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: 381.42

Molecular Weight (Monoisotopic): 381.1123

AlogP: 4.20

#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: 8.83

CX LogP: 4.09

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -0.97

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