MPI-0479605   Click here for help

GtoPdb Ligand ID: 9399

PDB Ligand
Compound class: Synthetic organic
Comment: MPI-0479605 is a selective, ATP-competitive inhibitor of the mitotic kinase MPS1 (dual specificity protein kinase TTK; gene symbol TTK) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 90.99
Molecular weight 407.24
XLogP 4.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1cc(ccc1Nc1nc(NC2CCCCC2)c2c(n1)nc[nH]2)N1CCOCC1
Isomeric SMILES Cc1cc(ccc1Nc1nc(NC2CCCCC2)c2c(n1)nc[nH]2)N1CCOCC1
InChI InChI=1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)
InChI Key OVJBNYKNHXJGSA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
Database Links Click here for help
BindingDB Ligand 50386816
CAS Registry No. 1246529-32-7 (source: PubChem)
ChEMBL Ligand CHEMBL2047943
GtoPdb PubChem SID 328083501
PubChem CID 46909588
RCSB PDB Ligand 8PT
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Search UniChem for chemical match using the InChIKey OVJBNYKNHXJGSA-UHFFFAOYSA-N
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SynPHARM 84035 (in complex with TTK protein kinase)