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Preparing anti-SARS-CoV-2 agent EIDD-2801by a practical and scalable approach,and quick evaluation via machine learning

查看全文 作　　者：Zhen [1]Qin;Bin [2]Dong;Renbing [1]Wang;Dechun [2]Huang;Jubo [1]Wang;Xi [1]Feng;Jinlei [1]Bian;Zhiyu [1]Li 高影响力作者 机构地区：[1]Jiangsu Key Laboratory of Drug Design and Optimization,Department of Medicinal Chemistry,School of Pharmacy,China Pharmaceutical University,Nanjing 211100,China;[2]Department of Pharmaceutical Engineering,School of Engineering,China Pharmaceutical University,Nanjing 211100,China高影响力机构 出　　处：《Acta Pharmaceutica Sinica B》索引2021年第11卷第11期,共5页高影响力期刊 基　　金：financial support from the National Natural Science Foundation of China(no.81703347,21672260,and 21372260);the Natural Science Foundation of Jiangsu Province of China(no.BK20170743 and BK20171393);the“Double First-class”University Project(CPU2018GY07,China);the State Key Laboratory of Drug Research(SIMM1903KF-03,China);the Undergraduate Innovation and Entrepreneurship Training Program(202110316002Z,China)。 摘　　要：EIDD-2801 is an orally bioavailable prodrug,which will be applied for emergency use authorization from the U.S.Food and Drug Administration for the treatment of COVID-19.To investigate the optimal parameters,EIDD-2801 was optimized via a four-step synthesis with high purity of 99.9%.The hydroxylamination procedure was telescoped in a one-pot and the final step was precisely controlled on reagents,temperature and reaction time.Compared to the original route,the yield of the new route was enhanced from 17% to 58% without column chromatography.The optimized synthesis has been successfully determinated on a decagram scale:the first step at 200 g and the final step at 20 g.Besides,the relationship between yield and temperature,time,and reagents in the deprotection step was investigated via Shapley value explanation and machine learning approach-decision tree method.The results revealed that reagents have the greatest impact on yield estimation,followed by the temperature. 关 键 词：EIDD-2801 SARS-CoV-2 Antiviral drug Decision tree Shapley value
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