V116517
Star0
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
- V116517
- DrugBank Accession Number
- DB16060
- Background
V116517 is under investigation in clinical trial NCT01688947 (Analgesic Efficacy and Safety of V116517 in Subjects With Moderate to Severe Chronic Pain Due to Postherpetic Neuralgia (PHN)).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 442.82
Monoisotopic: 442.1019526 - Chemical Formula
- C19H18ClF3N4O3
- Synonyms
- Not Available
- External IDs
- V-116517
- V116517
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- TBJ73RQT8F
- CAS number
- 1073616-61-1
- InChI Key
- BMWVHVOIXZOJTJ-OAHLLOKOSA-N
- InChI
- InChI=1S/C19H18ClF3N4O3/c20-14-7-12(15(29)10-28)8-25-17(14)11-3-5-27(6-4-11)18(30)26-16-2-1-13(9-24-16)19(21,22)23/h1-3,7-9,15,28-29H,4-6,10H2,(H,24,26,30)/t15-/m1/s1
- IUPAC Name
- 3-chloro-5-[(1S)-1,2-dihydroxyethyl]-N-[5-(trifluoromethyl)pyridin-2-yl]-1',2',3',6'-tetrahydro-[2,4'-bipyridine]-1'-carboxamide
- SMILES
- OC[C@@H](O)C1=CN=C(C(Cl)=C1)C1=CCN(CC1)C(=O)NC1=CC=C(C=N1)C(F)(F)F
References
- General References
- Not Available
- External Links
- ChemSpider
- 58789981
- ChEMBL
- CHEMBL4112578
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 Osteoarthritis of the Knee / Pain 1 somestatus stop reason just information to hide 2 Completed Treatment Pain / Postherpetic Neuralgia 1 somestatus stop reason just information to hide 1 Completed Treatment Pain 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 0.0706 mg/mL ALOGPS logP 2.41 ALOGPS logP 2.11 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 11.74 Chemaxon pKa (Strongest Basic) 2.98 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 98.58 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 106.06 m3·mol-1 Chemaxon Polarizability 40.71 Å3 Chemaxon Number of Rings 3 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0020900000-550006740c6cd79d2916 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-b5ac6077764cb2799868 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00du-0140900000-b2de3450eaee18eab4d5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03mi-0192400000-927ca656c608e242bee3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01x3-9485800000-c78c7909de119e949b50 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-4491100000-0e676c86b7725baa8380 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at December 15, 2020 18:03 / Updated at December 20, 2020 03:36