Aldehyde phenylamino-pyrimidine as key precursor for the synthesis of Imatinib analogs and in silico studies of their intermediates

¹ Laboratorio de Diseño Molecular, Instituto de Investigaciones Químico Biológicas, Universidad Michoacana de San Nicolás de Hidalgo. Ciudad Universitaria, C.P. 58030, Morelia, Michoacán, Mexico
² laboratorio de Diseño Molecular, Instituto de Investigaciones Químico Biológicas, Universidad Michoacana de San Nicolás de Hidalgo. Ciudad Universitaria, C.P. 58033, Morelia, Michoacán, México
³ Laboratorio de Diseño Molecular, Instituto de Investigaciones Químico Biológicas, Universidad Michoacana de San Nicolás de Hidalgo, Ciudad Universitaria, Morelia C.P. 58030, Michoacán, Mexico;

Academic Editor: Julio A. Seijas

Published: 15 November 2023 by MDPI in The 27th International Electronic Conference on Synthetic Organic Chemistry session General Organic Synthesis

https://doi.org/10.3390/ecsoc-27-16108

Abstract:

The synthesis of aldehyde-pap as a key precursor through a triple reaction sequence: diazotization-addition/CuAAC/oxidation by using 4-methyl-N³-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine as the starting material is described. Furthermore, a molecular docking study was conducted to assess the potential of these compounds as possible ABL kinase inhibitors. Finally, leveraging our in silico investigations, we introduce a small virtual library of compounds Imatinib analogs, which will aid in identifying the optimal candidates for further in vitro experimentation.

Keywords: Imatinib analogs; phenylamino-pyrimidine; molecular docking; 1,2,3,-triazoles

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