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(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 Crystallogr C. 2005 Sep; 61(Pt 9):o531-2.AC

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.

Authors+Show Affiliations

Frédérick R
University of Namur, 61 Rue de Bruxelles, B-5000 Namur, Belgium.
Ooms F
No affiliation info available
Castagnoli N
No affiliation info available
Petzer JP
No affiliation info available
Feng JF
No affiliation info available
Schwarzschild MA
No affiliation info available
Van der Schyf CJ
No affiliation info available
Wouters J
No affiliation info available

MeSH

Adenosine A2 Receptor AntagonistsModels, MolecularMolecular ConformationMonoamine Oxidase InhibitorsStatic ElectricityXanthines

Pub Type(s)

Journal Article

Language

eng

PubMed ID

16143772

Citation

Frédérick, Raphaël, et al. "(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, vol. 61, no. Pt 9, 2005, pp. o531-2.
Frédérick R, Ooms F, Castagnoli N, et al. (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 Crystallogr C. 2005;61(Pt 9):o531-2.
Frédérick, R., Ooms, F., Castagnoli, N., Petzer, J. P., Feng, J. F., 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), o531-2.
Frédérick R, et al. (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 Crystallogr C. 2005;61(Pt 9):o531-2. PubMed PMID: 16143772.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - (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. AU - Frédérick,Raphaël, AU - Ooms,Frederic, AU - Castagnoli,Neal,Jr AU - Petzer,Jacques P, AU - Feng,Jiang-Fan, AU - Schwarzschild,Michael A, AU - Van der Schyf,Cornelis J, AU - Wouters,Johan, Y1 - 2005/08/10/ PY - 2005/07/05/received PY - 2005/07/19/accepted PY - 2005/9/7/pubmed PY - 2006/12/15/medline PY - 2005/9/7/entrez SP - o531 EP - 2 JF - Acta crystallographica. Section C, Crystal structure communications JO - Acta Crystallogr C VL - 61 IS - Pt 9 N2 - 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. SN - 0108-2701 UR - https://www.unboundmedicine.com/medline/citation/16143772/_E__8__3_Chlorostyryl__137_trimethylxanthine_a_caffeine_derivative_acting_both_as_antagonist_of_adenosine_A2A_receptors_and_as_inhibitor_of_MAO_B_ DB - PRIME DP - Unbound Medicine ER -