Quantitative structure–activity relationship of phenoxyphenyl-methanamine compounds with 5HT_2A, SERT, and hERG activities

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• 作者：Scot Mente ; R ; all Gallaschun ; Anne Schmidt ; Lorrie Lebel ; Michelle Vanase-Frawley ; Anton Fliri
• 关键词：QSAR ; Depression ; 5HT_2A ; SERT ; HERG ; Conformation
• 刊名：Bioorganic and Medicinal Chemistry Letters
• 出版年：2008
• 出版时间：1 December 2008
• 年：2008
• 卷：18
• 期：23
• 页码：6088-6092
• 全文大小：265 K

文摘

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 5HT_2A, SerT, and hERG activities.