TCMDC-143628

ID: ALA3431429

Chembl Id: CHEMBL3431429

PubChem CID: 91800818

Max Phase: Preclinical

Molecular Formula: C13H11BrClN5S

Molecular Weight: 303.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Nc1nccc(-c2csc(Nc3ccc(Cl)cc3)n2)n1

Standard InChI:  InChI=1S/C13H10ClN5S.BrH/c14-8-1-3-9(4-2-8)17-13-19-11(7-20-13)10-5-6-16-12(15)18-10;/h1-7H,(H,17,19)(H2,15,16,18);1H

Standard InChI Key:  WHRYAEAWXKACSC-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: 303.78

Molecular Weight (Monoisotopic): 303.0345

AlogP: 3.58

#Rotatable Bonds: 3

Polar Surface Area: 76.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.93

CX Basic pKa: 2.92

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.82

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