NAV

MK-8245

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

Identification

Generic Name
MK-8245
DrugBank Accession Number
DB13024
Background

MK-8245 has been used in trials studying the treatment of Type 2 Diabetes Mellitus.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 467.255
Monoisotopic: 466.040044
Chemical Formula
C17H16BrFN6O4
Synonyms
Not Available
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Phenoxy compounds / Phenol ethers / Dialkylarylamines / Bromobenzenes / Alkyl aryl ethers / Fluorobenzenes / Piperidines / Aryl bromides / Aryl fluorides / Imidolactams
show 12 more
Substituents
Alkyl aryl ether / Alpha-amino acid or derivatives / Amine / Aromatic heteromonocyclic compound / Aryl bromide / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid
show 27 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
537E7QE8LX
CAS number
1030612-90-8
InChI Key
UJEAABFSXKCSGI-UHFFFAOYSA-N
InChI
InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
IUPAC Name
2-(5-{3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2-oxazol-5-yl}-2H-1,2,3,4-tetrazol-2-yl)acetic acid
SMILES
OC(=O)CN1N=NC(=N1)C1=CC(=NO1)N1CCC(CC1)OC1=C(Br)C=CC(F)=C1

References

General References
Not Available
PubChem Compound
24988881
PubChem Substance
347829158
ChemSpider
28293364
BindingDB
50362592
ChEMBL
CHEMBL1938870
ZINC
ZINC000043195878

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentType 2 Diabetes Mellitus1

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 Solubility0.475 mg/mLALOGPS
logP2.31ALOGPS
logP3.43Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)3.47Chemaxon
pKa (Strongest Basic)0.08Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area119.4 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity126.61 m3·mol-1Chemaxon
Polarizability40.91 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-00or-0090800000-af49255a581f9ea7fea2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002r-2890200000-a51e38c94000917f81b3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0001900000-d463300e28888d4a0725
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100100000-a7fc7222c8a236d48272
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03g0-0059400000-1885085d7910a32ec4bc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9311100000-f3944df0fbad0dd7953e
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]-190.29054
predicted
DeepCCS 1.0 (2019)
[M+H]+192.64851
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.46681
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:08 / Updated at June 12, 2020 16:53