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
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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-
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
BindingDB Ligand 50443638
ChEMBL Ligand CHEMBL3092863
GtoPdb PubChem SID 249565807
PubChem CID 136234578
Search Google for chemical match using the InChIKey ZBYBDKHFLSHGBP-QNGOZBTKSA-N
Search Google for chemicals with the same backbone ZBYBDKHFLSHGBP
UniChem Compound Search for chemical match using the InChIKey ZBYBDKHFLSHGBP-QNGOZBTKSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZBYBDKHFLSHGBP-QNGOZBTKSA-N