TCMDC-143626

ID: ALA3430918

Chembl Id: CHEMBL3430918

PubChem CID: 91800817

Max Phase: Preclinical

Molecular Formula: C22H25BrN4O6S

Molecular Weight: 457.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)O.Cc1cc(Br)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccnc(N)c2)c1

Standard InChI:  InChI=1S/C21H21BrN4O3.CH4O3S/c1-11(2)17-18(19(27)14-6-12(3)7-15(22)9-14)26(21(29)25-20(17)28)10-13-4-5-24-16(23)8-13;1-5(2,3)4/h4-9,11H,10H2,1-3H3,(H2,23,24)(H,25,28,29);1H3,(H,2,3,4)

Standard InChI Key:  XYCHMLCHBQOWDB-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: 457.33

Molecular Weight (Monoisotopic): 456.0797

AlogP: 2.99

#Rotatable Bonds: 5

Polar Surface Area: 110.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.78

CX Basic pKa: 6.73

CX LogP: 3.43

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -0.57

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