MK-0686
Star0
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
- Weight
- Average: 486.85
Monoisotopic: 486.0969475 - Chemical Formula
- C22H19ClF4N2O4
- Synonyms
- Not Available
- External IDs
- MK0686
Pharmacology
- Indication
Not Available
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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
- 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 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
- External Links
- PubChem Compound
- 16102897
- PubChem Substance
- 347828786
- ChemSpider
- 17260763
- BindingDB
- 50202412
- ChEMBL
- CHEMBL232943
- ZINC
- ZINC000028822397
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Osteoarthritis (OA) 1 2 Completed Treatment Postoperative pain 1 2 Terminated Treatment Postherpetic Neuralgia 1
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 0.000165 mg/mL ALOGPS logP 4.04 ALOGPS logP 4.45 Chemaxon logS -6.5 ALOGPS pKa (Strongest Acidic) 6.44 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 84.5 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 111.64 m3·mol-1 Chemaxon Polarizability 43.43 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No 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 splash10-052r-0000900000-af4e85048fc120c624f8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f89-5455900000-73087ab5c4185a206b96 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0hmx-2229500000-bb3c2d04f29408fd3d61 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9212400000-aa504d577dad535ac577 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02tc-5389200000-0f1c3b7b060d0db5e499 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9202400000-6d6c9f2c633247e72ece 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]- 199.82658 predictedDeepCCS 1.0 (2019) [M+H]+ 202.22215 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.13467 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:54 / Updated at June 12, 2020 16:53