TCMDC-143640

ID: ALA3431437

Chembl Id: CHEMBL3431437

PubChem CID: 91800825

Max Phase: Preclinical

Molecular Formula: C17H25ClN8S

Molecular Weight: 372.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.N=C(N)Nc1nc(-c2ccc(NC(=N)NCCN3CCCC3)cc2)cs1

Standard InChI:  InChI=1S/C17H24N8S.ClH/c18-15(19)24-17-23-14(11-26-17)12-3-5-13(6-4-12)22-16(20)21-7-10-25-8-1-2-9-25;/h3-6,11H,1-2,7-10H2,(H3,20,21,22)(H4,18,19,23,24);1H

Standard InChI Key:  UZBJQTFUVPABND-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: 372.50

Molecular Weight (Monoisotopic): 372.1845

AlogP: 2.15

#Rotatable Bonds: 6

Polar Surface Area: 125.94

Molecular Species: BASE

HBA: 5

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.16

CX LogP: 2.00

CX LogD: -0.30

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.34

Np Likeness Score: -1.70

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