NAV

V116517

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

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
3D
Similar Structures
Weight
Average: 442.82
Monoisotopic: 442.1019526
Chemical Formula
C19H18ClF3N4O3
Synonyms
Not Available
External IDs
  • V-116517
  • V116517
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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
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
ChemSpider
58789981
ChEMBL
CHEMBL4112578

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentOsteoarthritis of the Knee / Pain1
2CompletedTreatmentPain / Postherpetic Neuralgia1
1CompletedTreatmentPain1

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 Solubility0.0706 mg/mLALOGPS
logP2.41ALOGPS
logP2.11Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)11.74Chemaxon
pKa (Strongest Basic)2.98Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area98.58 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity106.06 m3·mol-1Chemaxon
Polarizability40.71 Å3Chemaxon
Number of Rings3Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0020900000-550006740c6cd79d2916
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-b5ac6077764cb2799868
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00du-0140900000-b2de3450eaee18eab4d5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03mi-0192400000-927ca656c608e242bee3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01x3-9485800000-c78c7909de119e949b50
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-4491100000-0e676c86b7725baa8380
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:03 / Updated at December 20, 2020 03:36