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
AU - Petzer, Jacques P.
AU - Feng, Jiang Fan
AU - Schwarzschild, Michael A.
AU - Van Der Schyf, Cornells J.
AU - Wouters, Johan
PY - 2005/9/1
Y1 - 2005/9/1
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], 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=30344455384&partnerID=8YFLogxK
U2 - 10.1107/S0108270105023140
DO - 10.1107/S0108270105023140
M3 - Article
C2 - 16143772
AN - SCOPUS:30344455384
SN - 0108-2701
VL - 61
JO - Acta crystallographica. Section C: Crystal structure communications
JF - Acta crystallographica. Section C: Crystal structure communications
IS - 9
ER -