ID: ALA4645068

Max Phase: Preclinical

Molecular Formula: C21H23ClN6

Molecular Weight: 394.91

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccccc1Nc1nc(Nc2ccc(N3CCCCC3)cn2)ncc1Cl

Standard InChI:  InChI=1S/C21H23ClN6/c1-15-7-3-4-8-18(15)25-20-17(22)14-24-21(27-20)26-19-10-9-16(13-23-19)28-11-5-2-6-12-28/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H2,23,24,25,26,27)

Standard InChI Key:  ALNCIPDHUNUCFA-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: 394.91

Molecular Weight (Monoisotopic): 394.1673

AlogP: 5.31

#Rotatable Bonds: 5

Polar Surface Area: 65.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.65

CX Basic pKa: 3.63

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -1.78

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