化学
过程开发
组合化学
硝化作用
药物开发
喹啉
连续流动
过程(计算)
非对映体
克拉斯
药品
药物发现
保护组
伊布替尼
钥匙(锁)
计算生物学
分子开关
序列(生物学)
药理学
水解
计算机科学
作者
Lin Deng,Ian S. Young,Julie A. Deichert,Chong Han
标识
DOI:10.1021/acs.oprd.6c00167
摘要
To enable the discovery of brain-penetrating KRAS G12C inhibitors, three scalable routes to key tetracyclic quinoline cores were developed. These methods mitigate process safety risks associated with high temperature nitration by utilizing either a continuous flow process or alternative functional group strategies. Furthermore, optimized S N Ar cyclizations to forge the tetracyclic framework while suppressing hydrolysis and an improved atroposelective end-game sequence drastically increased overall synthetic efficiency, delivering potential drug candidates in good yields and high diastereomeric purity. These enabling processes supported early toxicological studies and provided a robust foundation for the development of clinical candidates.
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