TWS119   

GtoPdb Ligand ID: 5980

Synonyms: GSK inhibitor XII | GSK-3beta inhibitor XII | TWS-119
Compound class: Synthetic organic
Comment: The discovery of this compound as a glycogen synthase kinase-3β (GSK-3β) inhibitor is described in [3].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 97.05
Molecular weight 318.11
XLogP 3.55
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Oc1cccc(c1)Oc1ncnc2c1cc([nH]2)c1cccc(c1)N
Isomeric SMILES Oc1cccc(c1)Oc1ncnc2c1cc([nH]2)c1cccc(c1)N
InChI InChI=1S/C18H14N4O2/c19-12-4-1-3-11(7-12)16-9-15-17(22-16)20-10-21-18(15)24-14-6-2-5-13(23)8-14/h1-10,23H,19H2,(H,20,21,22)
InChI Key VPVLEBIVXZSOMQ-UHFFFAOYSA-N
Bioactivity Comments
The source of the GSK-3β used for enzyme inhibition experiments in [3] is unclear. We have linked the IC50 to the human protein, but it may be mouse.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
glycogen synthase kinase 3 beta Hs Inhibitor Inhibition 7.5 pIC50 - 3
pIC50 7.5 (IC50 3x10-8 M) [3]