PF-670462   Click here for help

GtoPdb Ligand ID: 9371

PDB Ligand
Compound class: Synthetic organic
Comment: We show the parent molecule of PF-670462 here. It is described in the original literature report as the dihydrochloride salt (PubChem CID 51049607) [1]. PF-670462 is a selective inhibitor of casein kinase I epsilon (CKIε).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 69.62
Molecular weight 337.17
XLogP 4.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Nc1nccc(n1)c1n(cnc1c1ccc(cc1)F)C1CCCCC1
Isomeric SMILES Nc1nccc(n1)c1n(cnc1c1ccc(cc1)F)C1CCCCC1
InChI InChI=1S/C19H20FN5/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H2,21,22,24)
InChI Key WUDBUIUHVNECTM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine
Database Links Click here for help
BindingDB Ligand 50364141
ChEMBL Ligand CHEMBL1951415
GtoPdb PubChem SID 328083473
PubChem CID 11681588
RCSB PDB Ligand 0CK
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SynPHARM 83964 (in complex with casein kinase 1 delta)