ID: ALA4645060

Max Phase: Preclinical

Molecular Formula: C21H24ClN7O

Molecular Weight: 425.92

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1

Standard InChI:  InChI=1S/C21H24ClN7O/c1-28-9-11-29(12-10-28)16-5-8-19(23-13-16)26-21-24-14-18(22)20(27-21)25-15-3-6-17(30-2)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,25,26,27)

Standard InChI Key:  JJKRSPZQJWOKSJ-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: 425.92

Molecular Weight (Monoisotopic): 425.1731

AlogP: 3.77

#Rotatable Bonds: 6

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: 11.64

CX Basic pKa: 7.65

CX LogP: 3.98

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -1.57

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