Late‐stage functionalization (LSF) is a powerful method to quickly generate new analogues of a lead structure without resorting to de novo synthesis. We have leveraged Baran Diversinates to carry out late‐stage functionalizations on lead structures from internal drug discovery projects and accurately predicted regioselectivities using computational methods. Our functionalization successfully afforded specific regioisomers which were in line with our predictions. To enhance reactivity, decrease reaction time, and increase reaction yields, we have developed new functionalization conditions involving iron(III) catalysis. Finally, we demonstrate how our LSF reactions using Baran Diversinates can lead to new analogues with improved in vitro DMPK parameters.

中文翻译：

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使用Diversinates的类似药物分子的后期功能化

后期功能化（LSF）是一种强大的方法，可以快速生成前导结构的新类似物，而无需重新进行合成。我们利用Baran Diversinates对内部药物发现项目的先导结构进行后期功能化，并使用计算方法准确预测区域选择性。我们的功能化成功提供了与我们的预测相符的特定区域异构体。为了提高反应活性，减少反应时间并提高反应产率，我们开发了涉及铁（III）催化作用的新功能化条件。最后，我们证明了使用Baran Diversinates的LSF反应如何产生具有改进的体外DMPK参数的新类似物。