IKK-2 inhibitor IV   Click here for help

GtoPdb Ligand ID: 5986

Synonyms: TPCA-1 | TPCA1
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This compound is an inhibitor of IKKβ (IKK2) [4].
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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 4
Topological polar surface area 126.45
Molecular weight 279.05
XLogP 0.79
No. Lipinski's rules broken 0
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Canonical SMILES NC(=O)Nc1sc(cc1C(=O)N)c1ccc(cc1)F
Isomeric SMILES NC(=O)Nc1sc(cc1C(=O)N)c1ccc(cc1)F
InChI InChI=1S/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)
Immunopharmacology Comments
IKK2 is a protein subunit of the IκB kinase (IKK). Inhibition of IKK and IKK-related kinases has been investigated as an intervention point for the treatment of inflammatory diseases (and cancer) [3].