ID: ALA567068

Max Phase: Preclinical

Molecular Formula: C23H21Cl2N5O3

Molecular Weight: 486.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NCC(O)CO)cc3)nc21

Standard InChI:  InChI=1S/C23H21Cl2N5O3/c1-30-21-13(9-17(22(30)33)20-18(24)3-2-4-19(20)25)10-27-23(29-21)28-15-7-5-14(6-8-15)26-11-16(32)12-31/h2-10,16,26,31-32H,11-12H2,1H3,(H,27,28,29)

Standard InChI Key:  XCYATSRJUCZIJR-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: 486.36

Molecular Weight (Monoisotopic): 485.1021

AlogP: 3.81

#Rotatable Bonds: 7

Polar Surface Area: 112.30

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.91

CX Basic pKa: 5.17

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -0.69

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