compound 31 [PMID: 23374866]   Click here for help

GtoPdb Ligand ID: 8174

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 31 is reported as an inhibitor of NF-κB-inducing kinase (NIK) discovered using a combination of structure-based design and medicinal chemistry [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 106.28
Molecular weight 366.17
XLogP 1.95
No. Lipinski's rules broken 0
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Canonical SMILES COCCOc1cnc(nc1c1c[nH]c2c1cc(C#CC(O)(C)C)cc2)N
Isomeric SMILES COCCOc1cnc(nc1c1c[nH]c2c1cc(C#CC(O)(C)C)cc2)N
InChI InChI=1S/C20H22N4O3/c1-20(2,25)7-6-13-4-5-16-14(10-13)15(11-22-16)18-17(27-9-8-26-3)12-23-19(21)24-18/h4-5,10-12,22,25H,8-9H2,1-3H3,(H2,21,23,24)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mitogen-activated protein kinase kinase kinase 14 Primary target of this compound Hs Inhibitor Inhibition 7.7 pIC50 - 1
pIC50 7.7 (IC50 2x10-8 M) [1]