Discover Chemspace para-Substituted Benzene Bioisosteres – a library of 500 in-stock compounds containing saturated cores that can potentially replace 1,4-disubstituted phenyl ring in drug design. Substituting benzene rings in bioactive compounds with such fragments offers a promising strategy that enhances water solubility and reduces lipophilicity while maintaining biological activity.

More than five hundred drugs and agrochemicals comprise the para-substituted phenyl ring as a part. However, organic compounds containing more than two benzene rings frequently encounter water solubility challenges. To address these concerns, it was suggested to replace the benzene ring with conformationally rigid, metabolically stable, and non-chirality fragments.

Bicyclo[1.1.1]pentanes, bicyclo[2.2.2]octanes, and cubanes were proposed as the prime saturated bioisosteres of the para-substituted phenyl ring. Additionally, 2-oxabicyclo[2.2.2]octane and spiro[3.3]heptane derivatives represent the newly designed, synthesized, and validated saturated bioisosteres with improved physicochemical properties. The increase in the range of available bioisosteres of aromatic rings is an encouraging trend in Drug Discovery for the synthesis of refined and patent-free drug candidates.

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