IKK-beta inhibitor R-28   Click here for help

GtoPdb Ligand ID: 10134

Synonyms: (R)-28 | example 225 [US8372875B2]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Inhibitor R-28 was designed as a pharmacological tool suitable for examining the function of IKKβ its role in disease pathogenesis, and the effects (good and bad) of inhibiting this kinase on immune function [3]. It has favourable pharmacokinetics and in vivo activity. The chemical structure has been claimed in patents granted to GlaxoSmithKline (e.g. the most recent incarnation US8372875B2 [2]).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 101.4
Molecular weight 414.14
XLogP 4.42
No. Lipinski's rules broken 0
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Canonical SMILES Fc1ccc(cc1)c1cc(C(=O)N)c2c(c1)c(c[nH]2)C1CCS(=O)(=O)C(C1)(C)C
Isomeric SMILES Fc1ccc(cc1)c1cc(C(=O)N)c2c(c1)c(c[nH]2)[C@@H]1CCS(=O)(=O)C(C1)(C)C
InChI InChI=1S/C22H23FN2O3S/c1-22(2)11-14(7-8-29(22,27)28)19-12-25-20-17(19)9-15(10-18(20)21(24)26)13-3-5-16(23)6-4-13/h3-6,9-10,12,14,25H,7-8,11H2,1-2H3,(H2,24,26)/t14-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
(R)-28 | example 225 [US8372875B2]
Database Links Click here for help
GtoPdb PubChem SID 381118844
PubChem CID 59332591
Search Google for chemical match using the InChIKey YGYGASJNJTYNOL-CQSZACIVSA-N
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