NAV

MK-0812

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

Identification

Generic Name
MK-0812
DrugBank Accession Number
DB11990
Background

MK0812 has been used in trials studying the treatment of Relapsing-Remitting Multiple Sclerosis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 455.566
Monoisotopic: 455.2759619
Chemical Formula
C24H36F3N3O2
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Naphthyridines
Direct Parent
Naphthyridines
Alternative Parents
Aralkylamines / Pyridines and derivatives / Oxanes / Heteroaromatic compounds / Trialkylamines / Oxacyclic compounds / Dialkylamines / Dialkyl ethers / Azacyclic compounds / Organofluorides
show 2 more
Substituents
Alkyl fluoride / Alkyl halide / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Dialkyl ether / Ether / Heteroaromatic compound / Hydrocarbon derivative
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
P3LKY4ZL5O
CAS number
624733-88-6
InChI Key
UNVWTBOGMHPKJM-CWKRKGSWSA-N
InChI
InChI=1S/C24H36F3N3O2/c1-16(2)23(7-4-19(11-23)29-21-6-9-32-14-22(21)31-3)15-30-8-5-20-17(13-30)10-18(12-28-20)24(25,26)27/h10,12,16,19,21-22,29H,4-9,11,13-15H2,1-3H3/t19-,21+,22-,23-/m1/s1
IUPAC Name
(3S,4S)-3-methoxy-N-[(1R,3S)-3-(propan-2-yl)-3-{[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl]methyl}cyclopentyl]oxan-4-amine
SMILES
CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CN2CCC3=C(C2)C=C(C=N3)C(F)(F)F)(C1)C(C)C

References

General References
Not Available
PubChem Compound
71587773
PubChem Substance
347828310
ChemSpider
32700666

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0243 mg/mLALOGPS
logP3.14ALOGPS
logP3.28Chemaxon
logS-4.3ALOGPS
pKa (Strongest Basic)10.16Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.62 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity118.27 m3·mol-1Chemaxon
Polarizability48.08 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/MSsplash10-0a4i-0000900000-31b9d3661e0da2d62ebd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-0000900000-9fe309a6e45387ba63eb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0adu-0104900000-176257baf9c3fcabb9aa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-0003900000-260f26aa45aeb2d58105
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ziu-2913600000-c617c4d86abc5be89ca7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-0102900000-314e18c3dedcf5961b2e
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]-200.37775
predicted
DeepCCS 1.0 (2019)
[M+H]+202.77332
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.68584
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:08 / Updated at June 12, 2020 16:53