NAV

MK-0736

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

Identification

Generic Name
MK-0736
DrugBank Accession Number
DB15209
Background

MK-0736 is under investigation in clinical trial NCT00679055 (A Study of How MK-0736 Affects Arterial Plaque (0736-006)(TERMINATED)).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 469.57
Monoisotopic: 469.201082881
Chemical Formula
C23H30F3N3O2S
Synonyms
Not Available
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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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
9RT16RBU2Y
CAS number
719272-79-4
InChI Key
ORQZQBUNAMJFCY-UHFFFAOYSA-N
InChI
InChI=1S/C23H30F3N3O2S/c1-3-32(30,31)16-6-9-21-10-13-22(14-11-21,15-12-21)20-28-27-19(29(20)2)17-7-4-5-8-18(17)23(24,25)26/h4-5,7-8H,3,6,9-16H2,1-2H3
IUPAC Name
3-{4-[3-(ethanesulfonyl)propyl]bicyclo[2.2.2]octan-1-yl}-4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
SMILES
CCS(=O)(=O)CCCC12CCC(CC1)(CC2)C1=NN=C(N1C)C1=CC=CC=C1C(F)(F)F

References

General References
Not Available
ChemSpider
11477222
BindingDB
50340401
ChEMBL
CHEMBL1761322
ZINC
ZINC000003960659

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentHypertension / Type 2 Diabetes Mellitus1
1TerminatedTreatmentPeripheral Vascular Disease Patient1

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 Solubility0.00121 mg/mLALOGPS
logP4.29ALOGPS
logP4.27Chemaxon
logS-5.6ALOGPS
pKa (Strongest Basic)2.24Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area64.85 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity130.55 m3·mol-1Chemaxon
Polarizability48.86 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-00di-0003900000-b98a6f5deb585c495168
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0010900000-30afaeb57237dc5ba759
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0043-1009000000-ee71120059da1d6c63d0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gi0-1400900000-efcd2652e336905e400e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05dl-0029200000-09cd08fe59678262791a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-9200000000-69b2ee1938248ce6598c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:00 / Updated at June 12, 2020 16:53