Preladenant

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

Identification

Name
Preladenant
Accession Number
DB11864
Type
Small Molecule
Groups
Investigational
Description

Preladenant has been used in trials studying the treatment of Brain Diseases, Parkinson Disease, Movement Disorders, Antipsychotic Agents, and Parkinsonian Disorders, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
SCH 420814
Categories
Not Available
UNII
950O97NUPO
CAS number
377727-87-2
Weight
Average: 503.567
Monoisotopic: 503.23933583
Chemical Formula
C25H29N9O3
InChI Key
DTYWJKSSUANMHD-UHFFFAOYSA-N
InChI
InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
IUPAC Name
4-(furan-2-yl)-10-(2-{4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl}ethyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILES
COCCOC1=CC=C(C=C1)N1CCN(CCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)CC1

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
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
10117987
PubChem Substance
347828202
ChemSpider
8293510
BindingDB
50202986
ChEMBL
CHEMBL240624
ZINC
ZINC000053006885
Wikipedia
Preladenant

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentChronic Hepatic Impairment1
1CompletedTreatmentParkinson's Disease (PD)2
1TerminatedTreatmentNeoplasms1
2CompletedTreatmentAkathisia, Drug-Induced / Antipsychotic Agents / Movement Disorders1
2CompletedTreatmentBrain Diseases / Central Nervous System Diseases / Movement Disorders / Neurodegenerative Disorders / Parkinson's Disease (PD)2
2CompletedTreatmentParkinson's Disease (PD)1
2TerminatedTreatmentAkathisia, Drug-Induced / Dyskinesia, Drug-Induced / Parkinsonian Disorders1
3CompletedTreatmentIdiopathic Parkinson's Disease / Parkinson's Disease (PD)1
3CompletedTreatmentParkinson's Disease (PD)1
3TerminatedTreatmentIdiopathic Parkinson's Disease / Parkinson's Disease (PD)1
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 Solubility0.218 mg/mLALOGPS
logP2.78ALOGPS
logP2.72ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)7.95ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area125 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity172.18 m3·mol-1ChemAxon
Polarizability56.43 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
Phenylpiperazines
Alternative Parents
N-arylpiperazines / Triazolopyrimidines / Aminophenyl ethers / Pyrazolo[3,4-d]pyrimidines / Aniline and substituted anilines / Phenoxy compounds / Dialkylarylamines / Alkyl aryl ethers / Aminopyrimidines and derivatives / N-alkylpiperazines
show 10 more
Substituents
Phenylpiperazine / N-arylpiperazine / Aminophenyl ether / Pyrazolo[3,4-d]pyrimidine / Pyrazolopyrimidine / Triazolopyrimidine / Phenoxy compound / Tertiary aliphatic/aromatic amine / Phenol ether / Aniline or substituted anilines
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:55 / Updated on June 12, 2020 10:53

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