ID: ALA4648038

Max Phase: Preclinical

Molecular Formula: C18H18ClN5

Molecular Weight: 339.83

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccccc1Nc1nc(NCCc2ccccn2)ncc1Cl

Standard InChI:  InChI=1S/C18H18ClN5/c1-13-6-2-3-8-16(13)23-17-15(19)12-22-18(24-17)21-11-9-14-7-4-5-10-20-14/h2-8,10,12H,9,11H2,1H3,(H2,21,22,23,24)

Standard InChI Key:  FETRTPMDMJBYLS-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: 339.83

Molecular Weight (Monoisotopic): 339.1251

AlogP: 4.23

#Rotatable Bonds: 6

Polar Surface Area: 62.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.46

CX LogP: 4.18

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -1.97

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