GSK-3 inhibitor IX   Click here for help

GtoPdb Ligand ID: 5974

Synonyms: 6-bromoindirubin-3-oxime | BIO | BRW | indirubin deriv. 7a
Compound class: Synthetic organic
Comment: This is compound 7a in [8]. It is a synthetic analogue of 6-bromoindirubin isolated from the Mediterranean mollusc Hexaplex trunculus [6].
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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 1
Topological polar surface area 73.72
Molecular weight 355
XLogP 3.19
No. Lipinski's rules broken 0
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Canonical SMILES ONC1=c2ccccc2=NC1=C1C(=O)Nc2c1ccc(c2)Br
Isomeric SMILES ONC1=c2ccccc2=N/C/1=C/1\C(=O)Nc2c1ccc(c2)Br
InChI InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,20,22H,(H,19,21)/b15-13-
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
6-bromoindirubin-3-oxime | BIO | BRW | indirubin deriv. 7a
Database Links Click here for help
CAS Registry No. 667463-62-9
ChEMBL Ligand CHEMBL2178734
DrugBank Ligand DB03444
GtoPdb PubChem SID 178102597
PubChem CID 448949
Search Google for chemical match using the InChIKey WNWSUJQVZJJGLF-SQFISAMPSA-N
Search Google for chemicals with the same backbone WNWSUJQVZJJGLF
UniChem Compound Search for chemical match using the InChIKey WNWSUJQVZJJGLF-SQFISAMPSA-N
UniChem Connectivity Search for chemical match using the InChIKey WNWSUJQVZJJGLF-SQFISAMPSA-N

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Cat. No. 3194