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)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TANK binding kinase 1 Primary target of this compound Hs Inhibitor Inhibition 8.2 pIC50 - 1
pIC50 8.2 (IC50 6x10-9 M) [1]
mitogen-activated protein kinase kinase kinase 7 Hs Inhibitor Inhibition 7.9 pIC50 - 1
pIC50 7.9 (IC50 1.2x10-8 M) [1]
microtubule affinity regulating kinase 3 Hs Inhibitor Inhibition 7.9 pIC50 - 1
pIC50 7.9 (IC50 1.2x10-8 M) [1]
inhibitor of nuclear factor kappa B kinase subunit epsilon Hs Inhibitor Inhibition 7.5 pIC50 - 1
pIC50 7.5 (IC50 3x10-8 M) [1]