indirubin derivative E804   

GtoPdb Ligand ID: 5988

Synonyms: compound 2 [PMID: 21632247] [2] | indirubin E804
Compound class: Synthetic organic
Comment: This compound is an inhibitor of PKR tyrosine kinase [2]. It is compound 2 in this article, although we represent a tautomer. Please note that an alternative tautomer is represented on ChEMBL.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 106.94
Molecular weight 365.14
XLogP 2.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC(CCONc1c2ccccc2[nH]c1C1=c2ccccc2=NC1=O)O
Isomeric SMILES OCC(CCONc1c2ccccc2[nH]c1C1=c2ccccc2=NC1=O)O
InChI InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,23-25H,9-11H2
InChI Key CKLAPOFDFZKCPB-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-{3-[(3,4-dihydroxybutoxy)amino]-1H-indol-2-yl}-2H-indol-2-one
Synonyms
compound 2 [PMID: 21632247] [2] | indirubin E804
Database Links
CAS Registry No. 854171-35-0
ChEMBL Ligand CHEMBL1802727
GtoPdb PubChem SID 178102610
PubChem CID 6419764
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