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(IAP)拮抗剂抑制剂的先导化合物的发现。为了开发具有良好PK谱的IAP拮抗剂,我们基于A与细胞的共晶体结构分析,设计了新颖的三环化合物,八氢-1H-环丙[4,5]吡咯并[1,2-a]吡嗪1和2。 IAP-1(cIAP-1)。额外的环丙烷部分用于封闭化合物A的预测代谢位点,而不会损害对cIAP的结合亲和力。经由中间体4a和5b'立体选择性地合成化合物1和2,所述中间体通过乙酯3a和甲硅烷基醚3b'的Simmons-Smith环丙烷化获得。与A相比,化合物1和2在MDA-MB-231乳腺癌细胞中显示出强大的生长抑制作用,并改善了代谢稳定性。化合物2在剂量方面具有显着的体内PD效应,从而增加了肿瘤坏死因子-αmRNA的表达。

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