indirubin derivative E804

Ligand id: 5988

Name: indirubin derivative E804

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 106.94
Molecular weight 365.14
XLogP 2.52
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

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
PubChem CID 6419764
Search Google for chemical match using the InChIKey CKLAPOFDFZKCPB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CKLAPOFDFZKCPB
Search UniChem for chemical match using the InChIKey CKLAPOFDFZKCPB-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone CKLAPOFDFZKCPB
Comments
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.