Identification of 4‐aryl‐1H‐pyrrole[2,3‐b]pyridine derivatives for the development of new B‐Raf inhibitors,Chemical Biology & Drug Design

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Identification of 4‐aryl‐1H‐pyrrole[2,3‐b]pyridine derivatives for the development of new B‐Raf inhibitors
Chemical Biology & Drug Design ( IF 3.2 ) Pub Date : 2018-03-08 , DOI: 10.1111/cbdd.13185
Luca Pinzi ₁ , Andrew Anighoro ₂ , Jürgen Bajorath ₂ , Giulio Rastelli ₁

Affiliation

During the last years, a significant interest in the identification of new classes of B‐Raf inhibitors has emerged. In this study, which was conceived within an effort that culminated in the recent report of the first dual inhibitors of B‐Raf and Hsp90, we describe the identification of four compounds based on 4‐aryl‐1H‐pyrrole[2,3‐b]pyridine scaffold as interesting starting points for the development of new B‐Raf inhibitors. Structure–activity relationships and predicted binding modes are discussed. Moreover, the novelty of the newly identified structures with respect to currently known B‐Raf inhibitors was assessed through a ligand‐based dissimilarity assessment. Finally, structural modifications with the potential ability to improve the activity toward B‐Raf are put forward.

中文翻译：

鉴定用于开发新型B-Raf抑制剂的4-芳基-1H-吡咯[2,3-b]吡啶衍生物

在过去的几年中，人们对识别新型的B-Raf抑制剂产生了浓厚的兴趣。在这项研究中，是在最近的有关B‐Raf和Hsp90双重抑制剂的最新报告的努力中构想的，我们描述了基于4‐芳基‐1 H‐吡咯[2,3‐ b]吡啶支架是开发新的B-Raf抑制剂的有趣起点。讨论了结构-活性关系和预测的结合方式。此外，通过基于配体的差异评估来评估新鉴定的结构相对于当前已知的B-Raf抑制剂的新颖性。最后，提出了具有改善对B-Raf活性的潜在能力的结构修饰。

更新日期：2018-03-08

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