compound 17d [PMID: 23099093]   Click here for help

GtoPdb Ligand ID: 8196

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 17d is an analogue assessed in a medicinal chemistry study to find novel, potent inhibitors of the TANK-binding kinase 1 (TBK1) and IKK-epsilon (IKKε) kinases [1].
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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 11
Topological polar surface area 91.41
Molecular weight 450.27
XLogP 3.46
No. Lipinski's rules broken 0
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Canonical SMILES O=C(C1CCC1)NCCCNc1nc(ncc1C1CC1)Nc1ccc(cc1)N1CCOCC1
Isomeric SMILES O=C(C1CCC1)NCCCNc1nc(ncc1C1CC1)Nc1ccc(cc1)N1CCOCC1
InChI InChI=1S/C25H34N6O2/c32-24(19-3-1-4-19)27-12-2-11-26-23-22(18-5-6-18)17-28-25(30-23)29-20-7-9-21(10-8-20)31-13-15-33-16-14-31/h7-10,17-19H,1-6,11-16H2,(H,27,32)(H2,26,28,29,30)
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Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
BindingDB Ligand 50401900
ChEMBL Ligand CHEMBL2207198
GtoPdb PubChem SID 249565876
PubChem CID 44465558
Search Google for chemical match using the InChIKey CJPMSUUANYLPET-UHFFFAOYSA-N
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UniChem Connectivity Search for chemical match using the InChIKey CJPMSUUANYLPET-UHFFFAOYSA-N