NIK SMI1   Click here for help

GtoPdb Ligand ID: 9964

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: NIK SMI1 is a selective inhibitor of the NF-κB-inducing kinase, NIK (MAP3K14) [1]. NIK is a kinase that operates downstream of several TNF family receptors, including BAFF (TNFRSF13C), TWEAK (TNFRSF12A), CD40 (TNFRSF5), and OX40 (TNFRSF4), and which mediates non-canonical NF-κB signaling. Inhibition of NIK recapitulates the inhibition of BAFF that is observed for example using the anti-BAFF, SLE approved biologic belimumab. The compound has no effect on canonical NF-κB signaling.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 105.75
Molecular weight 365.14
XLogP 1.39
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(nc(c1)c1cccc(c1)C#CC1(O)CCN(C1=O)C)C(=O)N
Isomeric SMILES COc1cc(nc(c1)c1cccc(c1)C#C[C@]1(O)CCN(C1=O)C)C(=O)N
InChI InChI=1S/C20H19N3O4/c1-23-9-8-20(26,19(23)25)7-6-13-4-3-5-14(10-13)16-11-15(27-2)12-17(22-16)18(21)24/h3-5,10-12,26H,8-9H2,1-2H3,(H2,21,24)/t20-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 374883851
PubChem CID 117902000
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