NAV

MK-6186

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
3D
Similar Structures
Weight
Average: 435.27
Monoisotopic: 434.0449644
Chemical Formula
C21H12Cl2N6O
Synonyms
Not Available
External IDs
  • MK6186
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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
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
PubChem Compound
24988948
PubChem Substance
347829136
ChemSpider
28424190
ChEMBL
CHEMBL1939499
ZINC
ZINC000073240561

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1TerminatedTreatmentHuman Immunodeficiency Virus Type 1 (HIV-1) Infection1

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 Solubility0.0225 mg/mLALOGPS
logP4.77ALOGPS
logP4.26Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.99Chemaxon
pKa (Strongest Basic)2.13Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area92.41 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity124.76 m3·mol-1Chemaxon
Polarizability40.96 Å3Chemaxon
Number of Rings5Chemaxon
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/MSsplash10-000i-0000900000-10c63762a32ba8e49f8b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0002900000-cac0e950e4a480498aa4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100200000-3f6d942ca440ab9c135a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0100900000-5c8e4c72c22c43b1e8e5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fs2-0904400000-7ce38a2eb2dbc533d9d6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-8b08424e93b97ed0f8f5
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]-190.44756
predicted
DeepCCS 1.0 (2019)
[M+H]+192.80556
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.42357
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:55 / Updated at June 12, 2020 16:53