ID: ALA4645755

Max Phase: Preclinical

Molecular Formula: C22H26ClN7O

Molecular Weight: 439.95

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1

Standard InChI:  InChI=1S/C22H26ClN7O/c1-29-8-10-30(11-9-29)17-6-7-20(24-14-17)27-22-26-15-19(23)21(28-22)25-13-16-4-3-5-18(12-16)31-2/h3-7,12,14-15H,8-11,13H2,1-2H3,(H2,24,25,26,27,28)

Standard InChI Key:  CGAOUCZITPFFDG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 439.95

Molecular Weight (Monoisotopic): 439.1887

AlogP: 3.64

#Rotatable Bonds: 7

Polar Surface Area: 78.44

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.69

CX Basic pKa: 7.65

CX LogP: 3.74

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -1.61

References

1. Wang Y, Chen X, Yan Y, Zhu X, Liu M, Liu X..  (2020)  Discovery and SARs of 5-Chloro-N4-phenyl-N2-(pyridin-2-yl)pyrimidine-2,4-diamine Derivatives as Oral Available and Dual CDK 6 and 9 Inhibitors with Potent Antitumor Activity.,  63  (6): [PMID:32129996] [10.1021/acs.jmedchem.9b02121]

Source

Source(1):

• Scientific Literature