PF-4800567   Click here for help

GtoPdb Ligand ID: 8050

Synonyms: PF4800567
PDB Ligand
Compound class: Synthetic organic
Comment: PF-4800567 is an inhibitor of the casein kinase, CK1ε [1]. It was a preclinical lead compound.
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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 4
Topological polar surface area 88.08
Molecular weight 359.11
XLogP 2.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1cccc(c1)OCc1nn(c2c1c(N)ncn2)C1CCOCC1
Isomeric SMILES Clc1cccc(c1)OCc1nn(c2c1c(N)ncn2)C1CCOCC1
InChI InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)
InChI Key AUMDBEHGJRZSOO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms Click here for help
PF4800567
Database Links Click here for help
CAS Registry No. 1188296-52-7
ChEMBL Ligand CHEMBL2069623
GtoPdb PubChem SID 249565730
PubChem CID 53472153
RCSB PDB Ligand 16W
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SynPHARM 81080 (in complex with casein kinase 1 delta)
Wikipedia PF-4800567