AZ3146

Ligand id: 9400

Name: AZ3146

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 83.06
Molecular weight 452.25
XLogP 2.63
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one
Database Links
BindingDB Ligand 50446445
CAS Registry No. 1124329-14-1 (source: PubChem)
ChEMBL Ligand CHEMBL2140523
PubChem CID 56973724
RCSB PDB Ligand AU5
Search Google for chemical match using the InChIKey YUKWVHPTFRQHMF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone YUKWVHPTFRQHMF
Search UniChem for chemical match using the InChIKey YUKWVHPTFRQHMF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone YUKWVHPTFRQHMF
SynPHARM 84036 (in complex with TTK protein kinase)
Comments
AZ3146 is a selective inhibitor of the mitotic kinase MPS1 (dual specificity protein kinase TTK; gene symbol TTK) [1].