compound 3b [PMID: 23454515]

Ligand id: 8127

Name: compound 3b [PMID: 23454515]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 134.89
Molecular weight 498.21
XLogP 1.74
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(5Z)-2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]anilino]-5-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-4-one
Database Links
BindingDB Ligand 50443638
ChEMBL Ligand CHEMBL3092863
PubChem CID 71653343
Search Google for chemical match using the InChIKey ZBYBDKHFLSHGBP-QNGOZBTKSA-N
Search Google for chemicals with the same backbone ZBYBDKHFLSHGBP
Search UniChem for chemical match using the InChIKey ZBYBDKHFLSHGBP-QNGOZBTKSA-N
Search UniChem for chemicals with the same backbone ZBYBDKHFLSHGBP
Comments
Compound 3b is a derivative of the marine sponge extract Leucettine L41 [1]. The modification adds four amino-polyethylene glycol linkers to facilitate immobilisation of the compound for screening assays. Leucettines are potent inhibitors of DYRKs (dual-specificity, tyrosine phosphorylation regulated kinases) and CLKs (cdc2-like kinases).