istradefylline   Click here for help

GtoPdb Ligand ID: 5608

Synonyms: KW-6002 | KW6002 | Nourianz®
Approved drug PDB Ligand
istradefylline is an approved drug (Japan (2013), FDA (2019))
Compound class: Synthetic organic
Comment: Istradefylline is a high affinity, selective adenosine A2A receptor antagonist. Chemically it is a caffeine analogue. Istradefylline was developed to treat adult Parkinson's disease patients experiencing "OFF" episodes, as an adjunct to levodopa/carbidopa therapy.
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2D Structure
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Physico-chemical Properties
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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
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Canonical SMILES COc1cc(C=Cc2nc3c(n2C)c(=O)n(c(=O)n3CC)CC)ccc1OC
Isomeric SMILES COc1cc(/C=C/c2nc3c(n2C)c(=O)n(c(=O)n3CC)CC)ccc1OC
InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+