Synthesis, molecular structure, NMR spectroscopic and computational analysis of a selective adenosine A2A antagonist, ZM 241385

Manuela Jorg, Mark James Agostino, Elizabeth Yuriev, Frankie S Mak, Neil D Miller, Jonathan White, Peter John Scammells, Benvenuto Capuano

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12 Citations (Scopus)


Herein, we describe the synthesis of the adenosine A(2A) antagonist ZM 241385 (9) starting from commercially available 2-furanhydrazide (1) and including a comprehensive structural characterization of all the intermediates and the final product. In addition, extensive NMR analysis, including temperature and concentration-dependent experiments, are reported as well as the first single-crystal structure of the compound ZM 241385 (9) as the trihydrate. Furthermore, an extensive structural comparison of the single-crystal structure with the published protein bound X-ray structures is reported.
Original languageEnglish
Pages (from-to)1241 - 1251
Number of pages11
JournalStructural Chemistry
Issue number4
Publication statusPublished - 2013

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