indirubin-3'-monoxime   

GtoPdb Ligand ID: 5989

Synonyms: indirubin-3'-oxime
Compound class: Synthetic organic
Comment: Indirubin-3'-monoxime is a potent inhibitor of GSK-3β [3]. Please note that ChEMBL represents this compound as a tautomer of our structure.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 77.48
Molecular weight 277.09
XLogP 3.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES ONc1c([nH]c2c1cccc2)C1=c2ccccc2=NC1=O
Isomeric SMILES ONc1c([nH]c2c1cccc2)C1=c2ccccc2=NC1=O
InChI InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,19,21H
InChI Key LDEWQRSYYHTQRA-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[3-(hydroxyamino)-1H-indol-2-yl]-2H-indol-2-one
Synonyms
indirubin-3'-oxime
Comments
Indirubin-3'-monoxime is a potent inhibitor of GSK-3β [3]. Please note that ChEMBL represents this compound as a tautomer of our structure.
Database Links
CAS Registry No. 160807-49-8
ChEMBL Ligand CHEMBL126077
DrugBank Ligand DB02052
GtoPdb PubChem SID 178102611
PubChem CID 5326739
Search Google for chemical match using the InChIKey LDEWQRSYYHTQRA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LDEWQRSYYHTQRA
Search UniChem for chemical match using the InChIKey LDEWQRSYYHTQRA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone LDEWQRSYYHTQRA
SynPHARM 80430 (in complex with glycogen synthase kinase 3 beta)

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Tocris
Indirubin-3'-oxime
Cat. No. 1813