(E)-8-(3-Chlorostyryl)-1,3,7-trimethylxanthine, a caffeine derivative acting both as antagonist of adenosine A2A receptors and as inhibitor of MAO-B

Raphaël Frédérick, Frederic Ooms, Neal Castagnoli, Jacques P. Petzer, Jiang Fan Feng, Michael A. Schwarzschild, Cornells J. Van Der Schyf, Johan Wouters

Research output: Contribution to journalArticlepeer-review

Abstract

In the crystal structure of (E)-8-(3-chlorostyryl)-1,3,7- trimethylxanthine (CSC) [systematic name: (E)-8-(3-chlorostyryl)-1,3,7-trimethyl-3,7-dihydro-1H- purine-2,6-dione], C 16H 15ClN 4O 2, the xanthine ring and the lateral styryl chain are coplanar. The crystal packing involves mainly parallel stacking of these planar molecules. The electrostatic potential calculated on the crystal structure conformation confirms the pharmacophore elements associated with MAO-B inhibition.

Original languageEnglish
JournalActa crystallographica Section C: Crystal Structure communications
Volume61
Issue number9
DOIs
Publication statusPublished - 1 Sep 2005

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