MPI-0479605

Ligand id: 9399

Name: MPI-0479605

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 90.99
Molecular weight 407.24
XLogP 3.05
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
Database Links
BindingDB Ligand 50386816
CAS Registry No. 1246529-32-7 (source: PubChem)
ChEMBL Ligand CHEMBL2047943
PubChem CID 46909588
RCSB PDB Ligand 8PT
Search Google for chemical match using the InChIKey OVJBNYKNHXJGSA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OVJBNYKNHXJGSA
Search UniChem for chemical match using the InChIKey OVJBNYKNHXJGSA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OVJBNYKNHXJGSA
SynPHARM 84035 (in complex with TTK protein kinase)
Comments
MPI-0479605 is a selective, ATP-competitive inhibitor of the mitotic kinase MPS1 (dual specificity protein kinase TTK; gene symbol TTK) [1].