Quantitative structure–activity relationship of phenoxyphenyl-methanamine compounds with 5HT2A, SERT, and hERG activities

QSAR models have been used to evaluate activities for compounds in the phenoxyphenyl-methanamine (PPMA) class of compounds. These models utilize Hammett-type donating–withdrawing substituent values as well as simple parameters to describe substituent size and elucidate the SAR of the ‘A’ and ‘B’ rings. Using this methodology, intuitive QSAR relationships were found for the three biological activities with R2 values of 0.73, 0.45, and 0.58 for 5HT2A, SerT, and hERG activities.

Graphical abstractQSAR models have been used to evaluate activities for compounds in the phenoxyphenyl-methanamine (PPMA) class of compounds. These models utilize Hammett-type donating–withdrawing substituent values as well as simple parameters to describe substituent size and elucidate the SAR of the ‘A’ and ‘B’ rings. Using this methodology, intuitive QSAR relationships were found for the three biological activities with R2 values of 0.73, 0.45, and 0.58 for 5HT2A, SerT, and hERG activities.Figure optionsDownload full-size imageDownload as PowerPoint slide