We recently reported the discovery of octahydropyrrolo[1,2-a]pyrazine A as a lead compound for an inhibitor of apoptosis proteins (IAP) antagonist. To develop IAP antagonists with favorable PK profiles, we designed novel tri-cyclic compounds, octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazines 1 and 2 based on co-crystal structural analysis of A with cellular IAP-1 (cIAP-1). The additional cyclopropane moiety was used to block the predicted metabolic site of compound A without detriment to the binding affinity for cIAP. Compounds 1 and 2 were stereoselectively synthesized via intermediates 4a and 5b', which were obtained by Simmons-Smith cyclopropanation of ethylester 3a and silyl ether 3b'. Compounds 1 and 2 showed strong growth inhibition in MDA-MB-231 breast cancer cells and improved metabolic stability in comparison to A. Compound 2 exhibited significant in vivo PD effects to increase tumor necrosis factor-alpha mRNA in a dose dependent manner.

译文

我们最近报道了八氢吡咯并 [1,2-a] 吡嗪A作为凋亡蛋白抑制剂 (IAP) 拮抗剂的领先化合物的发现。为了开发具有良好PK谱的IAP拮抗剂,我们设计了新的三环化合物,octahydro-1H-cyclopropa[4,5] 吡咯并 [1,2-a] 吡嗪1和2基于A与细胞IAP-1 (cIAP-1) 的共晶体结构分析。额外的环丙烷部分用于阻断化合物A的预测代谢位点,而不损害对cIAP的结合亲和力。化合物1和2通过中间体4a和5b' 立体选择性合成,它们是通过乙酸酯3a和甲硅烷基醚3b' 的Simmons-Smith环丙烷化获得的。与A相比,化合物1和2在MDA-MB-231乳腺癌细胞中显示出强烈的生长抑制作用,并改善了代谢稳定性。化合物2表现出显著的体内PD效应,以剂量依赖性方式增加肿瘤坏死因子-α mRNA。

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