(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

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs

Résumé

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.

langue originaleAnglais
journalActa crystallographica Section C: Crystal Structure communications
Volume61
Numéro de publication9
Les DOIs
Etat de la publicationPublié - 1 sept. 2005

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