ID: ALA4646077

Max Phase: Preclinical

Molecular Formula: C22H26ClN7

Molecular Weight: 423.95

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1

Standard InChI:  InChI=1S/C22H26ClN7/c1-16-3-5-17(6-4-16)13-25-21-19(23)15-26-22(28-21)27-20-8-7-18(14-24-20)30-11-9-29(2)10-12-30/h3-8,14-15H,9-13H2,1-2H3,(H2,24,25,26,27,28)

Standard InChI Key:  JKQOOYGCFGIDQC-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: 423.95

Molecular Weight (Monoisotopic): 423.1938

AlogP: 3.94

#Rotatable Bonds: 6

Polar Surface Area: 69.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.69

CX Basic pKa: 7.65

CX LogP: 4.41

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -1.65

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