ID: ALA4642485

Max Phase: Preclinical

Molecular Formula: C23H28ClN7

Molecular Weight: 437.98

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl

Standard InChI:  InChI=1S/C23H28ClN7/c1-16(2)18-6-4-5-7-20(18)27-22-19(24)15-26-23(29-22)28-21-9-8-17(14-25-21)31-12-10-30(3)11-13-31/h4-9,14-16H,10-13H2,1-3H3,(H2,25,26,27,28,29)

Standard InChI Key:  SZRNZUUUCFGQSQ-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: 437.98

Molecular Weight (Monoisotopic): 437.2095

AlogP: 4.89

#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: 11.64

CX Basic pKa: 7.65

CX LogP: 5.38

CX LogD: 4.94

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.57

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