NAV

Imrecoxib

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

Identification

Generic Name
Imrecoxib
DrugBank Accession Number
DB12354
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 369.48
Monoisotopic: 369.139864779
Chemical Formula
C21H23NO3S
Synonyms
Not Available
External IDs
  • BAP-909
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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 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
Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonyl group / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / Lactam / Monocyclic benzene moiety
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
SGW6W5758V
CAS number
395683-14-4
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

References

General References
Not Available
PubChem Compound
11682175
PubChem Substance
347828608
ChemSpider
9856903
BindingDB
50293282
ChEMBL
CHEMBL504535
ZINC
ZINC000003938664

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
4Unknown StatusTreatmentAnkylosing Spondylitis (AS)1
4Unknown StatusTreatmentOsteoarthritis of the Knee1
1Unknown StatusTreatmentOsteoarthritis of the Knee2

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, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-f02b63ede2fd53698cd4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-e6df1bf20c01302af956
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0039000000-44a44fcbd5aeb0c525c0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0029000000-31b5ce31cd8e49112c92
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-9014000000-3caae416240161e24e71
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fs-3391000000-91dedb81f66c614c90d9
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]-189.42358
predicted
DeepCCS 1.0 (2019)
[M+H]+191.78157
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.57727
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:03 / Updated at June 12, 2020 16:53