Istradefylline

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Istradefylline
Accession Number
DB11757
Type
Small Molecule
Groups
Investigational
Description

Istradefylline has been used in trials studying the treatment and basic science of Drug Abuse, Sleep Disorder, Hepatic Impairment, Parkinson's Disease, and Restless Legs Syndrome, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
Kw 6002 / KW-6002
Categories
UNII
2GZ0LIK7T4
CAS number
155270-99-8
Weight
Average: 384.436
Monoisotopic: 384.179755269
Chemical Formula
C20H24N4O4
InChI Key
IQVRBWUUXZMOPW-PKNBQFBNSA-N
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+
IUPAC Name
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES
[H]\C(=C(\[H])C1=CC(OC)=C(OC)C=C1)C1=NC2=C(N1C)C(=O)N(CC)C(=O)N2CC

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5311037
PubChem Substance
347828111
ChemSpider
4470574
BindingDB
50176050
ChEBI
134726
ChEMBL
CHEMBL431770
Wikipedia
Istradefylline

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableSubstance Abuse1
1CompletedBasic ScienceHepatic Impairment1
1CompletedBasic ScienceParkinson's Disease (PD)1
2CompletedTreatmentMovement Disorder Syndrome / Parkinson's Disease (PD)1
2CompletedTreatmentParkinson's Disease (PD)6
2CompletedTreatmentRestless Legs Syndrome (RLS) / Sleep Disorder1
2, 3CompletedNot AvailableParkinson's Disease (PD)1
3CompletedTreatmentIdiopathic Parkinson's Disease2
3CompletedTreatmentParkinson's Disease (PD)7
3TerminatedTreatmentParkinson's Disease (PD)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.182 mg/mLALOGPS
logP2.82ALOGPS
logP2.42ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area76.9 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity107.11 m3·mol-1ChemAxon
Polarizability42.28 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
Xanthines
Alternative Parents
6-oxopurines / Dimethoxybenzenes / Alkaloids and derivatives / Styrenes / Phenoxy compounds / Anisoles / Pyrimidones / Alkyl aryl ethers / N-substituted imidazoles / Heteroaromatic compounds
show 8 more
Substituents
Xanthine / 6-oxopurine / Purinone / Dimethoxybenzene / O-dimethoxybenzene / Alkaloid or derivatives / Anisole / Phenol ether / Phenoxy compound / Styrene
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:45 / Updated on June 04, 2019 07:26