药效团
化学
范围(计算机科学)
药物发现
脚手架
组合化学
计算机科学
计算生物学
数据库
立体化学
程序设计语言
生物化学
生物
作者
Markella Konstantinidou,Zlata Boiarska,Roberto Butera,Constantinos G. Neochoritis,Katarzyna Kurpiewska,Justyna Kalinowska‐Tłuścik,Alexander Doemling
标识
DOI:10.1002/ejoc.202000933
摘要
Imidazopyrimidines with diverse substitution patterns are a prime class of heterocycles, present in many commercially available or late‐stage clinical trials drugs. Here, we describe a fast access to diaminoimidazopyrimidines by means of a powerful multicomponent reaction; the Groebke–Blackburn–Bienaymé reaction. We provide the design of such libraries of compounds, identifying all the structural motifs, and subsequently their synthesis. Scope and limitations are discussed, in addition to data mining in the Cambridge Structural Database and pharmacophore search with Crossminer. The presented approach highlights the vast amount of data available in the databases and provides potential future scaffold hopping alternatives for compounds with similar binding patterns. Further studies are ongoing to introduce more “drug‐like” properties into this scaffold and to investigate cellular mechanism‐based anti‐cancer behaviours.
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