TCMDC-143637

ID: ALA3431434

Chembl Id: CHEMBL3431434

PubChem CID: 91800822

Max Phase: Preclinical

Molecular Formula: C22H23ClN4O3

Molecular Weight: 426.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1cc(Cn2c(C(=O)c3cc(C)cc(Cl)c3)c(C(C)C)c(=O)[nH]c2=O)ccn1

Standard InChI:  InChI=1S/C22H23ClN4O3/c1-12(2)18-19(20(28)15-7-13(3)8-16(23)10-15)27(22(30)26-21(18)29)11-14-5-6-25-17(9-14)24-4/h5-10,12H,11H2,1-4H3,(H,24,25)(H,26,29,30)

Standard InChI Key:  ACIHPQLEFHTTPB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3431434

   6-(3-Chloro-5-methylbenzoyl)-1-[[2-(methylamino)pyridin-4-yl]methyl]-5-propan-2-ylpyrimidine-2,4-dione

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: 426.90

Molecular Weight (Monoisotopic): 426.1459

AlogP: 3.34

#Rotatable Bonds: 6

Polar Surface Area: 96.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.78

CX Basic pKa: 6.57

CX LogP: 3.57

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.00

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