Pelubiprofen

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

Identification

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Name
Pelubiprofen
Accession Number
DB12150
Type
Small Molecule
Groups
Investigational
Description

Pelubiprofen has been investigated for the treatment of Chronic Back Pain.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
1619C79FVJ
CAS number
69956-77-0
Weight
Average: 258.317
Monoisotopic: 258.12559444
Chemical Formula
C16H18O3
InChI Key
AUZUGWXLBGZUPP-GXDHUFHOSA-N
InChI
InChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+
IUPAC Name
2-(4-{[(1E)-2-oxocyclohexylidene]methyl}phenyl)propanoic acid
SMILES
[H]\C(C1=CC=C(C=C1)C(C)C(O)=O)=C1\CCCCC1=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5282203
PubChem Substance
347828446
ChemSpider
4445391
ChEMBL
CHEMBL69308

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableHealthy Volunteers1
2CompletedTreatmentAcute Low Back Pain1
3CompletedSupportive CareCelebrex / Pelubiprofen / Rheumatoid Arthritis1
3CompletedTreatmentAcute Upper Respiratory Infection / Fevers1
3CompletedTreatmentChronic Back Pain1
3RecruitingTreatmentAcute Traumatic Injury1

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 Solubility0.0147 mg/mLALOGPS
logP3.38ALOGPS
logP3.72ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)4.11ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity74.28 m3·mol-1ChemAxon
Polarizability28.63 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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Phenylpropanoic acids
Sub Class
Not Available
Direct Parent
Phenylpropanoic acids
Alternative Parents
Monocyclic monoterpenoids / Aromatic monoterpenoids / Benzene and substituted derivatives / Cyclic ketones / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
Substituents
2-phenylpropanoic-acid / P-cymene / Aromatic monoterpenoid / Monocyclic monoterpenoid / Monoterpenoid / Monocyclic benzene moiety / Benzenoid / Ketone / Cyclic ketone / Monocarboxylic acid or derivatives
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:28 / Updated on June 04, 2019 07:32