compound 14 [PMID: 24900428]   

GtoPdb Ligand ID: 8154

Compound class: Synthetic organic
Comment: Compound 14 is one of the analogues assessed using structure-based design to identify novel and selective CK1γ Inhibitors [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 76.24
Molecular weight 381.15
XLogP 3.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cnc(cc1c1cc2c([nH]1)CCNC2=O)COc1ccc(cc1C)F
Isomeric SMILES COc1cnc(cc1c1cc2c([nH]1)CCNC2=O)COc1ccc(cc1C)F
InChI InChI=1S/C21H20FN3O3/c1-12-7-13(22)3-4-19(12)28-11-14-8-15(20(27-2)10-24-14)18-9-16-17(25-18)5-6-23-21(16)26/h3-4,7-10,25H,5-6,11H2,1-2H3,(H,23,26)
InChI Key WYOFSHLAFWJJAZ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[2-(4-fluoro-2-methylphenoxymethyl)-5-methoxypyridin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
Database Links
BindingDB Ligand 50400754
ChEMBL Ligand CHEMBL2203564
GtoPdb PubChem SID 249565834
PubChem CID 71461150
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