Zaksauskas, Audrius published the artcileMethyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX, Quality Control of 4410-99-5, the publication is International Journal of Molecular Sciences (2022), 23(1), 130, database is CAplus and MEDLINE.
Among the twelve catalytically active carbonic anhydrase isoenzymes present in the human body, the CAIX is highly overexpressed in various solid tumors. Many attempts have been made to design chem. compounds that would exhibit high affinity and selective binding to CAIX over the remaining eleven catalytically active CA isoenzymes to limit undesired side effects. Herein, a series of compounds, Me 5-sulfamoyl-benzoates, which bear a primary sulfonamide group, a well-known marker of CA inhibitors is designed and their affinities for all twelve CA isoenzymes has been determined. Variations of substituents on the benzenesulfonamide ring led to compound Me 2-bromo-4-(cyclohexylsulfanyl)-5-sulfamoylbenzoate, which exhibited an extremely high observed binding affinity to CAIX; the Kd was 0.12 nM. The intrinsic dissociation constant, where the binding-linked protonation reactions have been subtracted, reached 0.08 pM. The compound also exhibited more than 100-fold selectivity over the remaining CA isoenzymes. The X-ray crystallog. structure of compound Me 2-chloro-4-(cyclohexylsulfanyl)-5-sulfamoylbenzoate bound to CAIX showed the structural position, while several structures of compounds bound to other CA isoenzymes showed structural reasons for compound selectivity towards CAIX. Since this series of compounds possess physicochem. properties suitable for drugs, they may be developed for anticancer therapeutic purposes.
International Journal of Molecular Sciences published new progress about 4410-99-5. 4410-99-5 belongs to alcohols-buliding-blocks, auxiliary class Thiol,Benzene, name is 2-Phenylethanethiol, and the molecular formula is C8H6BF3O3, Quality Control of 4410-99-5.
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