Preladenant

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

Identification

Generic Name
Preladenant
DrugBank Accession Number
DB11864
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 503.567
Monoisotopic: 503.23933583
Chemical Formula
C25H29N9O3
Synonyms
  • Preladenant
External IDs
  • SCH 420814

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
1,2,4-triazole / Alkyl aryl ether / Amine / Aminophenyl ether / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
950O97NUPO
CAS number
377727-87-2
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

References

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

Clinical Trials

Clinical Trials

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/MSsplash10-0udi-0000390000-af1a849f0257eb25b395
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0001910000-bfbc0bdfb23545169273
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-0000950000-f606820d15f09c32fb40
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-2001910000-c7d92fa9228956e71550
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0326910000-4fd85a2d3b180e9ae787
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufu-0135910000-331898d184b65112b920
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-239.2809561
predicted
DarkChem Lite v0.1.0
[M-H]-216.00471
predicted
DeepCCS 1.0 (2019)
[M+H]+239.6056561
predicted
DarkChem Lite v0.1.0
[M+H]+218.4003
predicted
DeepCCS 1.0 (2019)
[M+Na]+239.1492561
predicted
DarkChem Lite v0.1.0
[M+Na]+224.85185
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:55 / Updated at February 21, 2021 18:53