compound 3b [PMID: 23454515]   Click here for help

GtoPdb Ligand ID: 8127

Compound class: Synthetic organic
Comment: 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).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 134.89
Molecular weight 498.21
XLogP 1.06
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES NCCOCCOCCOCCOc1ccc(cc1)NC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1
Isomeric SMILES NCCOCCOCCOCCOc1ccc(cc1)NC1=N/C(=C\c2ccc3c(c2)OCO3)/C(=O)N1
InChI InChI=1S/C25H30N4O7/c26-7-8-31-9-10-32-11-12-33-13-14-34-20-4-2-19(3-5-20)27-25-28-21(24(30)29-25)15-18-1-6-22-23(16-18)36-17-35-22/h1-6,15-16H,7-14,17,26H2,(H2,27,28,29,30)/b21-15-
InChI Key ZBYBDKHFLSHGBP-QNGOZBTKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5Z)-2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]anilino]-5-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-4-one
Database Links Click here for help
BindingDB Ligand 50443638
ChEMBL Ligand CHEMBL3092863
GtoPdb PubChem SID 249565807
PubChem CID 71653343
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