istradefylline

Ligand id: 5608

Name: istradefylline

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 80.28
Molecular weight 384.18
XLogP 4.05
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Chang LC, von Frijtag Drabbe Künzel JK, Mulder-Krieger T, Westerhout J, Spangenberg T, Brussee J, Ijzerman AP. (2007)
2,6,8-trisubstituted 1-deazapurines as adenosine receptor antagonists.
J. Med. Chem., 50 (4): 828-34. [PMID:17300165]
2. Dungo R, Deeks ED. (2013)
Istradefylline: first global approval.
Drugs, 73 (8): 875-82. [PMID:23700273]
3. Fredholm BB, IJzerman AP, Jacobson KA, Linden J, Müller CE. (2011)
International Union of Basic and Clinical Pharmacology. LXXXI. Nomenclature and classification of adenosine receptors--an update.
Pharmacol. Rev., 63 (1): 1-34. [PMID:21303899]
4. Pretorius J, Malan SF, Castagnoli N, Bergh JJ, Petzer JP. (2008)
Dual inhibition of monoamine oxidase B and antagonism of the adenosine A(2A) receptor by (E,E)-8-(4-phenylbutadien-1-yl)caffeine analogues.
Bioorg. Med. Chem., 16 (18): 8676-84. [PMID:18723354]
5. Shimada J, Koike N Nonaka H, Shiozaki S, Yanagawa K, Kanda T, Kobayashi H, Ichimura M, Nakamura J, Kase H et al.. (1997)
Adenosine A2A antagonists with potent anti-cataleptic activity.
Bioorg. Med. Chem. Lett., (7): 2349-2352.