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+
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (Japan (2013), FDA (2019))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8387 istradefylline
Synonyms Click here for help
KW-6002 | KW6002 | Nourianz®
Database Links Click here for help
Specialist databases
GPCRdb Ligand istradefylline
Other databases
CAS Registry No. 155270-99-8 (source: SciFinder)
ChEMBL Ligand CHEMBL431770
DrugCentral Ligand 4882
GtoPdb PubChem SID 178102242
PubChem CID 5311037
Search Google for chemical match using the InChIKey IQVRBWUUXZMOPW-PKNBQFBNSA-N
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UniChem Compound Search for chemical match using the InChIKey IQVRBWUUXZMOPW-PKNBQFBNSA-N
UniChem Connectivity Search for chemical match using the InChIKey IQVRBWUUXZMOPW-PKNBQFBNSA-N
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Istradefylline (links to external site)
Cat. No. 5147