| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 07:18:02 UTC |
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| Update Date | 2016-11-09 01:16:14 UTC |
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| Accession Number | CHEM020651 |
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| Identification |
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| Common Name | Istradefylline |
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| Class | Small Molecule |
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| Description | Istradefylline, or KW6002, was developed by Kyowa Hakko Kirin in Japan for the treatment of Parkinson's disease as an adjunct to standard therapy. Unlike standard dopaminergic therapies for Parkinson's, Istradefylline targets adenosine A2A receptors in the basal ganglia. This region of the brain is highly involved in motor control.
Istradefylline is indicated as an adjunct treatment to and for Parkinson's disease.
This drug was first approved in Japan on 25 March 2013. Istradefylline was granted FDA approval on 27 August 2019. |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Nourianz | Kegg | | Nouriast | Kegg | | 8-(2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-3,7-dihydro-7-methyl-1H-purine-2,6-dione | MeSH | | Istradefylline | MeSH |
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| Chemical Formula | C20H24N4O4 |
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| Average Molecular Mass | 384.436 g/mol |
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| Monoisotopic Mass | 384.180 g/mol |
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| CAS Registry Number | 155270-99-8 |
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| IUPAC Name | 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione |
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| Traditional Name | istradefylline |
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| SMILES | [H]\C(=C(\[H])C1=CC(OC)=C(OC)C=C1)C1=NC2=C(N1C)C(=O)N(CC)C(=O)N2CC |
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| InChI Identifier | 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+ |
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| InChI Key | IQVRBWUUXZMOPW-PKNBQFBNSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Imidazopyrimidines |
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| Sub Class | Purines and purine derivatives |
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| Direct Parent | Xanthines |
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| Alternative Parents | |
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| Substituents | - Xanthine
- 6-oxopurine
- Purinone
- Dimethoxybenzene
- O-dimethoxybenzene
- Alkaloid or derivatives
- Anisole
- Phenol ether
- Phenoxy compound
- Styrene
- Methoxybenzene
- Pyrimidone
- Alkyl aryl ether
- Benzenoid
- Pyrimidine
- Monocyclic benzene moiety
- N-substituted imidazole
- Heteroaromatic compound
- Vinylogous amide
- Azole
- Imidazole
- Urea
- Lactam
- Azacycle
- Ether
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0009000000-0bb2102630c386f2e87c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4u-0029000000-8e07aad23b8c65d4f1ab | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000f-3494000000-6262519f8ac21fdf0dab | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-e016df46cade4b951fe7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05o9-0019000000-d171c32d456e200ae002 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dl-7195000000-e7423b3c2f0040ab005f | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB11757 |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Istradefylline |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 5311037 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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