ID: ALA4647698

Max Phase: Preclinical

Molecular Formula: C23H28ClN7

Molecular Weight: 437.98

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(C)c(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c(C)c1

Standard InChI:  InChI=1S/C23H28ClN7/c1-15-11-16(2)21(17(3)12-15)28-22-19(24)14-26-23(29-22)27-20-6-5-18(13-25-20)31-9-7-30(4)8-10-31/h5-6,11-14H,7-10H2,1-4H3,(H2,25,26,27,28,29)

Standard InChI Key:  BZDDJIOVJRGLLE-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: 4.69

#Rotatable Bonds: 5

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: 5.68

CX LogD: 5.24

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -1.58

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