Vipadenant
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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
- 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
Pharmacology
- Indication
Investigated for use/treatment in parkinson's disease.
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- ChemSpider
- 10620930
- BindingDB
- 50254013
- ChEMBL
- CHEMBL447664
- ZINC
- ZINC000040863182
- PDBe Ligand
- 9XT
- PDB Entries
- 5olh
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Parkinson's Disease (PD) 2 2 Withdrawn Treatment Parkinson's Disease (PD) 1 1 Completed Not Available Healthy Volunteers (HV) 1 1 Completed Basic Science Healthy Volunteers (HV) 1 1 Completed Other Healthy 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
Property Value Source Water Solubility 0.212 mg/mL ALOGPS logP 1.51 ALOGPS logP 2.22 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 15.78 Chemaxon pKa (Strongest Basic) 4.16 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 121.67 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 102.05 m3·mol-1 Chemaxon Polarizability 33.07 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00xr-1961000000-f5c84a285c16832857cd Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-71784939f6ae69b26087 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-ef6ce599ec12ab3f5173 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-0194000000-355f0e71db38958467d0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-0009000000-ecb4f01241bd417c5b39 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0553-3963000000-301a0996ff678919e4b1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0940000000-7c24a42c60f9e0de08a7 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.420087 predictedDarkChem Lite v0.1.0 [M-H]- 171.23589 predictedDeepCCS 1.0 (2019) [M+H]+ 187.075987 predictedDarkChem Lite v0.1.0 [M+H]+ 173.59387 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.207087 predictedDarkChem Lite v0.1.0 [M+Na]+ 180.35321 predictedDeepCCS 1.0 (2019)
Drug created at March 19, 2008 16:41 / Updated at February 21, 2021 18:52