Imrecoxib

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
Imrecoxib
Accession Number
DB12354
Type
Small Molecule
Groups
Investigational
Description

Imrecoxib has been used in trials studying the treatment of Knee Osteoarthritis.

Structure
Thumb
Synonyms
Not Available
External IDs
BAP-909
Categories
UNII
SGW6W5758V
CAS number
395683-14-4
Weight
Average: 369.48
Monoisotopic: 369.139864779
Chemical Formula
C21H23NO3S
InChI Key
AXMZZGKKZDJGAZ-UHFFFAOYSA-N
InChI
InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3
IUPAC Name
4-(4-methanesulfonylphenyl)-3-(4-methylphenyl)-1-propyl-2,5-dihydro-1H-pyrrol-2-one
SMILES
CCCN1CC(=C(C1=O)C1=CC=C(C)C=C1)C1=CC=C(C=C1)S(C)(=O)=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
11682175
PubChem Substance
347828608
ChemSpider
9856903
BindingDB
50293282
ChEMBL
CHEMBL504535

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentKnee Osteoarthritis (Knee OA)1
1RecruitingTreatmentKnee Osteoarthritis (Knee OA)1
4Unknown StatusTreatmentKnee Osteoarthritis (Knee OA)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 Solubility0.00535 mg/mLALOGPS
logP3.42ALOGPS
logP3.21ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)13.51ChemAxon
pKa (Strongest Basic)-0.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area54.45 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity105.24 m3·mol-1ChemAxon
Polarizability41.29 Å3ChemAxon
Number of Rings3ChemAxon
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 stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Stilbenes
Sub Class
Not Available
Direct Parent
Stilbenes
Alternative Parents
Benzenesulfonyl compounds / Toluenes / Tertiary carboxylic acid amides / Sulfones / Pyrrolines / Lactams / Azacyclic compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Stilbene / Benzenesulfonyl group / Toluene / Monocyclic benzene moiety / Benzenoid / Pyrroline / Sulfone / Sulfonyl / Tertiary carboxylic acid amide / Carboxamide group
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:03 / Updated on November 02, 2018 07:23