Vofopitant
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Vofopitant
- DrugBank Accession Number
- DB12436
- Background
Vofopitant has been used in trials studying the treatment of PTSD, Primary Insomnia, and Sleep Initiation and Maintenance Disorders.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 432.451
Monoisotopic: 432.188543874 - Chemical Formula
- C21H23F3N6O
- Synonyms
- Vofopitant
- External IDs
- GR-205171
- GR205171
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USubstance-P receptor Not Available Humans - 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 phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Phenylpiperidines
- Direct Parent
- Phenylpiperidines
- Alternative Parents
- Phenyltetrazoles and derivatives / Methoxyanilines / Phenylmethylamines / Phenoxy compounds / Methoxybenzenes / Anisoles / Benzylamines / Alkyl aryl ethers / Aminopiperidines / Aralkylamines show 7 more
- Substituents
- 3-aminopiperidine / Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Amine / Anisole / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole show 23 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- K08BK043YS
- CAS number
- 168266-90-8
- InChI Key
- XILNRORTJVDYRH-HKUYNNGSSA-N
- InChI
- InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1
- IUPAC Name
- (2S,3S)-N-({2-methoxy-5-[5-(trifluoromethyl)-1H-1,2,3,4-tetrazol-1-yl]phenyl}methyl)-2-phenylpiperidin-3-amine
- SMILES
- COC1=CC=C(C=C1CN[C@H]1CCCN[C@H]1C1=CC=CC=C1)N1N=NN=C1C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6918331
- PubChem Substance
- 347828678
- ChemSpider
- 5293535
- BindingDB
- 50419354
- ChEMBL
- CHEMBL522302
- Wikipedia
- Vofopitant
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data2 Completed Treatment Post Traumatic Stress Disorder (PTSD) 1 somestatus stop reason just information to hide 2 Completed Treatment Sleep Initiation and Maintenance Disorders 1 somestatus stop reason just information to hide 1 Terminated Treatment Bipolar Disorder (BD) 1 somestatus stop reason just information to hide
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
Property Value Source Water Solubility 0.00468 mg/mL ALOGPS logP 2.81 ALOGPS logP 3.55 Chemaxon logS -5 ALOGPS pKa (Strongest Basic) 8.83 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 76.89 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 112.37 m3·mol-1 Chemaxon Polarizability 41.26 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 Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-dcc4c7e6cfd42cf4e26e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01q9-0140900000-96d0c6b4192663bf0cae Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0412900000-739f5a011cb154a419f4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f89-1342900000-56511145cd42e043e959 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0693400000-08112c532c1d0888b09e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a5c-3695100000-9dccb5ed402726eaa0fe 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]- 191.17769 predictedDeepCCS 1.0 (2019) [M+H]+ 193.56177 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.1502 predictedDeepCCS 1.0 (2019)
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsSubstance-P receptor
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- This is a receptor for the tachykinin neuropeptide substance P. It is probably associated with G proteins that activate a phosphatidylinositol-calcium second messenger system. The rank order of affinity of this receptor to tachykinins is: substance P > substance K > neuromedin-K
- Specific Function
- substance P receptor activity
- Gene Name
- TACR1
- Uniprot ID
- P25103
- Uniprot Name
- Substance-P receptor
- Molecular Weight
- 46250.5 Da
References
- Di Fabio R, Alvaro G, Griffante C, Pizzi DA, Donati D, Mattioli M, Cimarosti Z, Guercio G, Marchioro C, Provera S, Zonzini L, Montanari D, Melotto S, Gerrard PA, Trist DG, Ratti E, Corsi M: Discovery and biological characterization of (2R,4S)-1'-acetyl-N-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2-(4-fluoro-2- methylphenyl)-N-methyl-4,4'-bipiperidine-1-carboxamide as a new potent and selective neurokinin 1 (NK1) receptor antagonist clinical candidate. J Med Chem. 2011 Feb 24;54(4):1071-9. doi: 10.1021/jm1013264. Epub 2011 Jan 13. [Article]
Drug created at October 20, 2016 22:23 / Updated at February 21, 2021 18:53