ID: ALA4647610

Max Phase: Preclinical

Molecular Formula: C18H17ClN4

Molecular Weight: 324.82

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccccc1Nc1nc(NCc2ccccc2)ncc1Cl

Standard InChI:  InChI=1S/C18H17ClN4/c1-13-7-5-6-10-16(13)22-17-15(19)12-21-18(23-17)20-11-14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H2,20,21,22,23)

Standard InChI Key:  WGFLBULLMOATAF-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: 324.82

Molecular Weight (Monoisotopic): 324.1142

AlogP: 4.79

#Rotatable Bonds: 5

Polar Surface Area: 49.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.47

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -1.62

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