(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

Frédérick, Raphaël;Ooms, Frédéric;Castagnoli, Neal;Petzer, Jacques P;Wouters, Johan;et.al.
(2005) Acta crystallographica. Section C , Crystal structure communications — Vol. 61, n° Pt 9, p. O531-O532 (2005)

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  • Frédérick, Raphaëlorcid-logoUCLouvain
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  • Ooms, FrédéricUnamur
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  • Castagnoli, Neal
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  • Petzer, Jacques P
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  • Wouters, JohanUnamur
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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], C16H15ClN4O2, 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.
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Frédérick, R., Ooms, F., Castagnoli, N., Petzer, J. P., Feng, J., Schwarzschild, M. A., Van der Schyf, C. J., & Wouters, J. (2005). (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. Acta crystallographica. Section C , Crystal structure communications, 61(Pt 9), O531-O532. https://doi.org/10.1107/S0108270105023140 (Original work published 2005)