CHIR-99021

Ligand id: 8014

Name: CHIR-99021

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 115.2
Molecular weight 464.1
XLogP 3.24
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
Synonyms
CHIR 99021 | CHIR99021 | CT-99021 | CT99021
Database Links
CAS Registry No. 252917-06-9
ChEMBL Ligand CHEMBL412142
GtoPdb PubChem SID 249565694
PubChem CID 9956119
RCSB PDB Ligand 65C
Search Google for chemical match using the InChIKey AQGNHMOJWBZFQQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AQGNHMOJWBZFQQ
Search UniChem for chemical match using the InChIKey AQGNHMOJWBZFQQ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone AQGNHMOJWBZFQQ
SynPHARM 81001 (in complex with glycogen synthase kinase 3 beta)
Comments
CHIR-99021 is an ATP-competitive inhibitor of glycogen synthase kinase-3α and β (GSK-3α/β), equipotent at both isozymes [5].