TWS119   Click here for help

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].
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2D Structure
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Physico-chemical Properties
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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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
GSK inhibitor XII | GSK-3beta inhibitor XII | TWS-119
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9687684
Reactome Reaction Reactome logo R-HSA-9687724
Other databases
CAS Registry No. 601514-19-6
ChEMBL Ligand CHEMBL405759
GtoPdb PubChem SID 178102603
PubChem CID 9549289
Search Google for chemical match using the InChIKey VPVLEBIVXZSOMQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VPVLEBIVXZSOMQ
UniChem Compound Search for chemical match using the InChIKey VPVLEBIVXZSOMQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VPVLEBIVXZSOMQ-UHFFFAOYSA-N