TCMDC-143641

ID: ALA3431438

Chembl Id: CHEMBL3431438

PubChem CID: 136662863

Max Phase: Preclinical

Molecular Formula: C16H18Br2Cl2N4OS

Molecular Weight: 472.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.O=c1nc(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2ccsc12

Standard InChI:  InChI=1S/C16H16Br2N4OS.2ClH/c17-11-6-10(7-12(18)8-11)9-19-3-1-4-20-16-21-13-2-5-24-14(13)15(23)22-16;;/h2,5-8,19H,1,3-4,9H2,(H2,20,21,22,23);2*1H

Standard InChI Key:  PSCNHMTXDSYSOD-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: 472.21

Molecular Weight (Monoisotopic): 469.9412

AlogP: 4.10

#Rotatable Bonds: 7

Polar Surface Area: 69.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.30

CX Basic pKa: 8.30

CX LogP: 4.16

CX LogD: 3.21

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.45

Np Likeness Score: -1.45

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