化学
部分
胺气处理
分子模型
立体化学
对偶(语法数字)
戒指(化学)
组合化学
恶二唑
有机化学
文学类
艺术
作者
Fiorella Meneghetti,Stefania Villa,D. Masciocchi,Daniela Barlocco,Lucio Toma,Dong Cho Han,Byoung Mog Kwon,Naohisa Ogo,Akira Asai,Laura Legnani,Arianna Gelain
标识
DOI:10.1002/ejoc.201500599
摘要
Abstract Three new ureido‐pyridazinone derivatives, which are structurally related to the known STAT3 inhibitor AVS‐0288 , were designed by taking into account the structure–activity relationships determined for several ureido‐oxadiazole derivatives previously studied by our group. Their synthesis was first attempted through suitable 5‐aminopyridazinone intermediates ( 6a and 6b ), which molecular structures were confirmed by means of X‐ray diffraction data on 6a . Amine functionalization was unsuccessful, therefore, an alternative method was devised. Dual‐luciferase and AlphaScreen‐based assays were used to test their activity. The obtained data were rationalized on the basis of a modeling study, which focused our attention on the geometrical preferences of the ureido moiety. Computational results seem to indicate that both the 1,2,5‐oxadiazole ring and the extended ZZ arrangement are essential and probably act in a synergistic way to confer significant activity against STAT3.
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