MK-0686

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

Identification

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Name
MK-0686
Accession Number
DB12563
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
MK0686
Categories
UNII
M310323W0U
CAS number
578727-68-1
Weight
Average: 486.85
Monoisotopic: 486.0969475
Chemical Formula
C22H19ClF4N2O4
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
16102897
PubChem Substance
347828786
ChemSpider
17260763
BindingDB
50202412
ChEMBL
CHEMBL232943

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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Chlorinated biphenyl / N-acyl-alpha amino acid or derivatives / Alpha-amino acid or derivatives / Benzoate ester / Halobenzoic acid or derivatives / 2-halobenzoic acid or derivatives / Benzoic acid or derivatives / Benzoyl / Chlorobenzene / Fluorobenzene
show 24 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:54 / Updated on September 02, 2019 19:43