TCMDC-143646

ID: ALA3431443

Chembl Id: CHEMBL3431443

PubChem CID: 91800834

Max Phase: Preclinical

Molecular Formula: C26H32Cl2N4O6

Molecular Weight: 494.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nccc(NC(=O)C3(OC)CCN(CC(O)c4ccc5c(c4)OCCO5)CC3)c2n1.Cl.Cl

Standard InChI:  InChI=1S/C26H30N4O6.2ClH/c1-33-23-6-4-18-24(29-23)19(7-10-27-18)28-25(32)26(34-2)8-11-30(12-9-26)16-20(31)17-3-5-21-22(15-17)36-14-13-35-21;;/h3-7,10,15,20,31H,8-9,11-14,16H2,1-2H3,(H,27,28,32);2*1H

Standard InChI Key:  QQKSUMUUZYYBIY-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: 494.55

Molecular Weight (Monoisotopic): 494.2165

AlogP: 2.56

#Rotatable Bonds: 7

Polar Surface Area: 115.27

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.06

CX Basic pKa: 8.07

CX LogP: 1.66

CX LogD: 0.91

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.51

Np Likeness Score: -0.84

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