compound 18 [PMID: 34212719]   Click here for help

GtoPdb Ligand ID: 11595

Compound class: Synthetic organic
Comment: Compound 18 is the most potent of a SAR series of covalent inhibitors of NF-κB-inducing kinase (NIK; MAP3K14) [1]. NIK is a key enzyme in the noncanonical NF-κB pathway. Compound 18 binds irreversibly to Cys444 within the back pocket of the kinase's active site.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 94.88
Molecular weight 337.11
XLogP 2.52
No. Lipinski's rules broken 0
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Canonical SMILES C#Cc1ccnc(n1)C#Cc1ccc2c(c1)n(cn2)c1ccnc(n1)N
Isomeric SMILES C#Cc1ccnc(n1)C#Cc1ccc2c(c1)n(cn2)c1ccnc(n1)N
InChI InChI=1S/C19H11N7/c1-2-14-7-9-21-17(24-14)6-4-13-3-5-15-16(11-13)26(12-23-15)18-8-10-22-19(20)25-18/h1,3,5,7-12H,(H2,20,22,25)