ID: ALA4646636

Max Phase: Preclinical

Molecular Formula: C22H26ClN7

Molecular Weight: 423.95

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCc4ccccc4)n3)nc2)CC1

Standard InChI:  InChI=1S/C22H26ClN7/c1-29-11-13-30(14-12-29)18-7-8-20(25-15-18)27-22-26-16-19(23)21(28-22)24-10-9-17-5-3-2-4-6-17/h2-8,15-16H,9-14H2,1H3,(H2,24,25,26,27,28)

Standard InChI Key:  VBACZDJYOLHJGZ-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: 3.68

#Rotatable Bonds: 7

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: 4.18

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.51

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