NAV

Naproxen etemesil

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

Identification

Generic Name
Naproxen etemesil
DrugBank Accession Number
DB12398
Background

Naproxen etemesil has been used in trials studying the treatment of Osteoarthritis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 336.4
Monoisotopic: 336.103144918
Chemical Formula
C17H20O5S
Synonyms
  • Naproxen etemesil
External IDs
  • LT-NS001
  • MX-1094
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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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
Anisoles / Alkyl aryl ethers / Sulfones / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alkyl aryl ether / Anisole / Aromatic homopolycyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Ether / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Naphthalene
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
214269U36R
CAS number
385800-16-8
InChI Key
JGBUBSOKFSVXKS-LBPRGKRZSA-N
InChI
InChI=1S/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-11-16(21-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1
IUPAC Name
2-methanesulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILES
COC1=CC2=CC=C(C=C2C=C1)[C@H](C)C(=O)OCCS(C)(=O)=O

References

General References
Not Available
PubChem Compound
25170420
PubChem Substance
347828644
ChemSpider
28528342
ChEMBL
CHEMBL2105683
ZINC
ZINC000034005963

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2, 3CompletedTreatmentOsteoarthritis (OA)1
1CompletedNot AvailableHealthy Volunteers (HV)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
PropertyValueSource
Water Solubility0.00214 mg/mLALOGPS
logP2.94ALOGPS
logP1.81Chemaxon
logS-5.2ALOGPS
pKa (Strongest Basic)-4.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area69.67 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity87.69 m3·mol-1Chemaxon
Polarizability35.25 Å3Chemaxon
Number of Rings2Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000i-2910000000-7848f57c42288d010d14
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q0-0597000000-67f81951a437628b626f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-7ceda7320af9b9c81387
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0910000000-cdcb8334c4180c5ac04f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0wp1-2920000000-fd488272a2f455185196
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ql-4900000000-154ce7da482e13973ea9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-6920000000-180314c4da2e68a6224d
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]-197.2875213
predicted
DarkChem Lite v0.1.0
[M-H]-177.76993
predicted
DeepCCS 1.0 (2019)
[M+H]+199.1126213
predicted
DarkChem Lite v0.1.0
[M+H]+180.12793
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.1367213
predicted
DarkChem Lite v0.1.0
[M+Na]+186.30223
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:14 / Updated at February 21, 2021 18:53