NAV

MK-0686

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

Identification

Generic Name
MK-0686
DrugBank Accession Number
DB12563
Background

MK0686 has been used in trials studying the treatment of Osteoarthritis, Pain, Postoperative, and Neuralgia, Postherpetic.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 486.85
Monoisotopic: 486.0969475
Chemical Formula
C22H19ClF4N2O4
Synonyms
Not Available
External IDs
  • MK0686
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Chlorinated biphenyls
Alternative Parents
N-acyl-alpha amino acids and derivatives / 2-halobenzoic acids and derivatives / Benzoic acid esters / Benzoyl derivatives / Chlorobenzenes / Fluorobenzenes / Cyclopropanecarboxylic acids and derivatives / Aryl fluorides / Aryl chlorides / Methyl esters
show 9 more
Substituents
2-halobenzoic acid or derivatives / Alkyl fluoride / Alkyl halide / Alpha-amino acid or derivatives / Aromatic homomonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Benzoate ester / Benzoic acid or derivatives
show 24 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
M310323W0U
CAS number
578727-68-1
InChI Key
WZZIQHIQMWJNLU-LLVKDONJSA-N
InChI
InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1
IUPAC Name
methyl 3-chloro-3'-fluoro-4'-[(1R)-1-{[1-(2,2,2-trifluoroacetamido)cyclopropyl]formamido}ethyl]-[1,1'-biphenyl]-2-carboxylate
SMILES
COC(=O)C1=C(Cl)C=CC=C1C1=CC=C([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)C(F)=C1

References

General References
Not Available
PubChem Compound
16102897
PubChem Substance
347828786
ChemSpider
17260763
BindingDB
50202412
ChEMBL
CHEMBL232943
ZINC
ZINC000028822397

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentOsteoarthritis (OA)1
2CompletedTreatmentPostoperative pain1
2TerminatedTreatmentPostherpetic Neuralgia1

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 Solubility0.000165 mg/mLALOGPS
logP4.04ALOGPS
logP4.45Chemaxon
logS-6.5ALOGPS
pKa (Strongest Acidic)6.44Chemaxon
pKa (Strongest Basic)-4.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area84.5 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity111.64 m3·mol-1Chemaxon
Polarizability43.43 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-052r-0000900000-af4e85048fc120c624f8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-5455900000-73087ab5c4185a206b96
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0hmx-2229500000-bb3c2d04f29408fd3d61
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9212400000-aa504d577dad535ac577
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02tc-5389200000-0f1c3b7b060d0db5e499
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9202400000-6d6c9f2c633247e72ece
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]-199.82658
predicted
DeepCCS 1.0 (2019)
[M+H]+202.22215
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.13467
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:54 / Updated at June 12, 2020 16:53