Hou Wenduan, Bubliauskas Andrius, Kitson Philip J, Francoia Jean-Patrick, Powell-Davies Henry, Gutierrez Juan Manuel Parrilla, Frei Przemyslaw, Manzano J Sebastián, Cronin Leroy
School of Chemistry, The University of Glasgow, Glasgow G12 8QQ, U.K.
ACS Cent Sci. 2021 Feb 24;7(2):212-218. doi: 10.1021/acscentsci.0c01354. Epub 2021 Jan 11.
We describe a system, ChemSCAD, for the creation of digital reactors based on the chemical operations, physical parameters, and synthetic sequence to produce a given target compound, to show that the system can translate the gram-scale batch synthesis of the antiviral compound Ribavirin (yield 43% over three steps), the narcolepsy drug Modafinil (yield 60% over three steps), and both batch and flow instances of the synthesis of the anticancer agent Lomustine (batch yield 65% over two steps) in purities greater than or equal to 96%. The syntheses of compounds developed using the ChemSCAD system, including reactor designs and analytical data, can be stored in a database repository, with the information necessary to critically evaluate and improve upon reactionware syntheses being easily shared and versioned.
我们描述了一种名为ChemSCAD的系统，用于基于化学操作、物理参数和合成序列创建数字反应器，以生产给定的目标化合物。结果表明，该系统能够将抗病毒化合物利巴韦林的克级间歇合成（三步产率43%）、发作性睡病药物莫达非尼的克级间歇合成（三步产率60%）以及抗癌药物洛莫司汀的间歇和连续合成实例（两步间歇产率65%）转化为纯度大于或等于96%的产物。使用ChemSCAD系统开发的化合物合成，包括反应器设计和分析数据，可以存储在数据库存储库中，其中对于反应装置合成进行严格评估和改进所需的信息能够轻松共享并进行版本控制。
