MK-6186
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- MK-6186
- DrugBank Accession Number
- DB12999
- Background
MK6186 has been used in trials studying the treatment of HIV-1 Infection.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 435.27
Monoisotopic: 434.0449644 - Chemical Formula
- C21H12Cl2N6O
- Synonyms
- Not Available
- External IDs
- MK6186
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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Diarylethers
- Alternative Parents
- Pyrazolopyridines / Indazoles / Phenoxy compounds / Phenol ethers / Benzonitriles / Chlorobenzenes / Pyridines and derivatives / Aryl chlorides / Pyrazoles / Heteroaromatic compounds show 4 more
- Substituents
- Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid / Benzonitrile / Benzopyrazole / Carbonitrile / Chlorobenzene show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- K3978U665M
- CAS number
- 1034474-19-5
- InChI Key
- FZBAOOQVQXATRL-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)
- IUPAC Name
- 3-chloro-5-{[5-chloro-1-({1H-pyrazolo[3,4-b]pyridin-3-yl}methyl)-1H-indazol-4-yl]oxy}benzonitrile
- SMILES
- ClC1=CC(OC2=C3C=NN(CC4=NNC5=NC=CC=C45)C3=CC=C2Cl)=CC(=C1)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24988948
- PubChem Substance
- 347829136
- ChemSpider
- 28424190
- ChEMBL
- CHEMBL1939499
- ZINC
- ZINC000073240561
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Terminated Treatment Human Immunodeficiency Virus Type 1 (HIV-1) Infection 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 0.0225 mg/mL ALOGPS logP 4.77 ALOGPS logP 4.26 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 9.99 Chemaxon pKa (Strongest Basic) 2.13 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 92.41 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 124.76 m3·mol-1 Chemaxon Polarizability 40.96 Å3 Chemaxon Number of Rings 5 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 splash10-000i-0000900000-10c63762a32ba8e49f8b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0002900000-cac0e950e4a480498aa4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9100200000-3f6d942ca440ab9c135a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0100900000-5c8e4c72c22c43b1e8e5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fs2-0904400000-7ce38a2eb2dbc533d9d6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-8b08424e93b97ed0f8f5 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]- 190.44756 predictedDeepCCS 1.0 (2019) [M+H]+ 192.80556 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.42357 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:55 / Updated at June 12, 2020 16:53