GSK-3beta inhibitor VIII   Click here for help

GtoPdb Ligand ID: 5979

Synonyms: AR-A014418 | GSK-3b inhibitor VIII
PDB Ligand
Compound class: Synthetic organic
Comment: This is an experimental cell-permeable, ATP-competitive inhibitor of glycogen synthase kinase-3β (GSK-3β) [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 134.63
Molecular weight 308.06
XLogP 1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)CNC(=O)Nc1ncc(s1)[N+](=O)[O-]
Isomeric SMILES COc1ccc(cc1)CNC(=O)Nc1ncc(s1)[N+](=O)[O-]
InChI InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
InChI Key YAEMHJKFIIIULI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
Synonyms Click here for help
AR-A014418 | GSK-3b inhibitor VIII
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9687667
Reactome Reaction Reactome logo R-HSA-9687724
Other databases
CAS Registry No. 487021-52-3
ChEMBL Ligand CHEMBL259850
DrugBank Ligand DB01950
GtoPdb PubChem SID 178102602
PubChem CID 448014
RCSB PDB Ligand TMU
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SynPHARM 80420 (in complex with glycogen synthase kinase 3 beta)

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Tocris
AR-A 014418
Cat. No. 3966