CDK inhibitor 4.35

Ligand id: 10357

Name: CDK inhibitor 4.35

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 130.7
Molecular weight 419.19
XLogP 3.52
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
5-[(2-aminoethyl)sulfanyl]-3-(propan-2-yl)-N-{[4-(pyridin-2-yl)phenyl]methyl}-1H-pyrazolo[4,3-d]pyrimidin-7-amine
Synonyms
LGR4455
Comments
Compound 4.35 is a selective inhibitor of CDKs 2, 5 and 9 [2]. It was designed for potential anti-lymphoma activity. Its cytotoxic effects on lymphoma cell lines are achieved via promotion of apoptosis. The co-crystal structure of 4.35 bound to CDK2/cyclin A2 has been submitted to the PBD with ID 6GVA [1] and this shows that the ligand binds to the kinase active site.
Database Links
GtoPdb PubChem SID 384403638
RCSB PDB Ligand FCQ
Search Google for chemical match using the InChIKey PCQPAKMJSYGXRE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PCQPAKMJSYGXRE
Search UniChem for chemical match using the InChIKey PCQPAKMJSYGXRE-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PCQPAKMJSYGXRE