组合化学
工作流程
化学
药物发现
计算机科学
化学空间
吞吐量
自动化
数据库
工程类
生物化学
电信
机械工程
无线
作者
Wei Liu,James Mulhearn,Bo Hu,Santiago Cañellas,Stefaan Last,José Enrique Gómez,A Jones,Alexander De Vera,K. Sathesh Kumar,R. García Rodríguez,Lars Van Eynde,Iulia I. Strambeanu,S. E. Wolkenberg
标识
DOI:10.1021/acsmedchemlett.3c00118
摘要
Herein we report the development of an automated deoxygenative C(sp2)-C(sp3) coupling of aryl bromide with alcohols to enable parallel medicinal chemistry. Alcohols are among the most diverse and abundant building blocks, but their usage as alkyl precursors has been limited. Although metallaphotoredox deoxygenative coupling is becoming a promising strategy to form C(sp2)-C(sp3) bond, the reaction setup limits its widespread application in library synthesis. To achieve high throughput and consistency, an automated workflow involving solid-dosing and liquid-handling robots has been developed. We have successfully demonstrated this high-throughput protocol is robust and consistent across three automation platforms. Furthermore, guided by cheminformatic analysis, we examined alcohols with comprehensive chemical space coverage and established a meaningful scope for medicinal chemistry applications. By accessing the rich diversity of alcohols, this automated protocol has the potential to substantially increase the impact of C(sp2)-C(sp3) cross-coupling in drug discovery.
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