compound 5 [PMID: 19338355]   Click here for help

GtoPdb Ligand ID: 11407

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 5 is a glycogen synthase kinase 3β inhibitor [1]. It suppresses growth of pancreatic cancer cells in vitro.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 73.47
Molecular weight 516
XLogP 4.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cccc2c1occ2C1=C(C(=O)NC1=O)c1cn(c2c1cc(F)c(c2)I)C
Isomeric SMILES COc1cccc2c1occ2C1=C(C(=O)NC1=O)c1cn(c2c1cc(F)c(c2)I)C
InChI InChI=1S/C22H14FIN2O4/c1-26-8-12(11-6-14(23)15(24)7-16(11)26)18-19(22(28)25-21(18)27)13-9-30-20-10(13)4-3-5-17(20)29-2/h3-9H,1-2H3,(H,25,27,28)
InChI Key JBKILIGSDAQHSL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(5-Fluoro-6-iodo-1-methyl-1H-indol-3-yl)-4-(7-methoxybenzofuran-3-yl)pyrrole-2,5-dione
Database Links Click here for help
BindingDB Ligand 50267521
ChEMBL Ligand CHEMBL523435
GtoPdb PubChem SID 440816776
PubChem CID 24825779
RCSB PDB Ligand TSK
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