AZ3146   Click here for help

GtoPdb Ligand ID: 9400

PDB Ligand
Compound class: Synthetic organic
Comment: AZ3146 is a selective 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 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 86.44
Molecular weight 452.25
XLogP 2.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C)OC1CCN(CC1)C
Isomeric SMILES COc1cc(ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C)OC1CCN(CC1)C
InChI InChI=1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27)
InChI Key YUKWVHPTFRQHMF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one
Database Links Click here for help
BindingDB Ligand 50446445
CAS Registry No. 1124329-14-1 (source: PubChem)
ChEMBL Ligand CHEMBL2140523
GtoPdb PubChem SID 328083502
PubChem CID 56973724
RCSB PDB Ligand AU5
Search Google for chemical match using the InChIKey YUKWVHPTFRQHMF-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey YUKWVHPTFRQHMF-UHFFFAOYSA-N
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SynPHARM 84036 (in complex with TTK protein kinase)

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Tocris
AZ 3146
Cat. No. 3994