NAV

Vipadenant

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

Identification

Generic Name
Vipadenant
DrugBank Accession Number
DB06625
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 321.344
Monoisotopic: 321.133808131
Chemical Formula
C16H15N7O
Synonyms
  • Vipadenant
External IDs
  • BIIB-014
  • BIIB014
  • CEB-4520
  • V-2006
  • V2006
  • VER-11135
  • VER-A-00-11
  • VER-A-00049
  • VER-A00-11
  • VER-A00049
  • VER-ADO-49
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Pharmacology

Indication

Investigated for use/treatment in parkinson's disease.

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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Triazolopyrimidines
Sub Class
Not Available
Direct Parent
Triazolopyrimidines
Alternative Parents
Aniline and substituted anilines / Aminotoluenes / Aminopyrimidines and derivatives / Triazoles / Heteroaromatic compounds / Furans / Oxacyclic compounds / Azacyclic compounds / Primary amines / Organooxygen compounds
show 1 more
Substituents
1,2,3-triazole / Amine / Aminopyrimidine / Aminotoluene / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Furan
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
LDR3USH1NJ
CAS number
442908-10-3
InChI Key
HQSBCDPYXDGTCL-UHFFFAOYSA-N
InChI
InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
IUPAC Name
3-[(4-amino-3-methylphenyl)methyl]-7-(furan-2-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
SMILES
CC1=CC(CN2N=NC3=C(N=C(N)N=C23)C2=CC=CO2)=CC=C1N

References

General References
Not Available
ChemSpider
10620930
BindingDB
50254013
ChEMBL
CHEMBL447664
ZINC
ZINC000040863182
PDBe Ligand
9XT
PDB Entries
5olh

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentParkinson's Disease (PD)2
2WithdrawnTreatmentParkinson's Disease (PD)1
1CompletedNot AvailableHealthy Volunteers (HV)1
1CompletedBasic ScienceHealthy Volunteers (HV)1
1CompletedOtherHealthy Volunteers (HV)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.212 mg/mLALOGPS
logP1.51ALOGPS
logP2.22Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)15.78Chemaxon
pKa (Strongest Basic)4.16Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area121.67 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity102.05 m3·mol-1Chemaxon
Polarizability33.07 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00xr-1961000000-f5c84a285c16832857cd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-71784939f6ae69b26087
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-ef6ce599ec12ab3f5173
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-0194000000-355f0e71db38958467d0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-0009000000-ecb4f01241bd417c5b39
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0553-3963000000-301a0996ff678919e4b1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0940000000-7c24a42c60f9e0de08a7
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-188.420087
predicted
DarkChem Lite v0.1.0
[M-H]-171.23589
predicted
DeepCCS 1.0 (2019)
[M+H]+187.075987
predicted
DarkChem Lite v0.1.0
[M+H]+173.59387
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.207087
predicted
DarkChem Lite v0.1.0
[M+Na]+180.35321
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:41 / Updated at February 21, 2021 18:52