ID: ALA565366

Max Phase: Preclinical

Molecular Formula: C26H24Cl2N6O2

Molecular Weight: 523.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(C(=O)c2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C26H24Cl2N6O2/c1-32-10-12-34(13-11-32)24(35)16-6-8-18(9-7-16)30-26-29-15-17-14-19(25(36)33(2)23(17)31-26)22-20(27)4-3-5-21(22)28/h3-9,14-15H,10-13H2,1-2H3,(H,29,30,31)

Standard InChI Key:  KNXQEJUJQOZAKP-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

Properties

Molecular Weight: 523.42

Molecular Weight (Monoisotopic): 522.1338

AlogP: 4.43

#Rotatable Bonds: 4

Polar Surface Area: 83.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.46

CX Basic pKa: 6.90

CX LogP: 4.27

CX LogD: 4.15

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -1.23

References

1. Antczak C, Veach DR, Ramirez CN, Minchenko MA, Shum D, Calder PA, Frattini MG, Clarkson B, Djaballah H..  (2009)  Structure-activity relationships of 6-(2,6-dichlorophenyl)-8-methyl-2-(phenylamino)pyrido[2,3-d]pyrimidin-7-ones: toward selective Abl inhibitors.,  19  (24): [PMID:19889540] [10.1016/j.bmcl.2009.10.085]

Source

Source(1):

• Scientific Literature