Imrecoxib
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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
- Weight
- Average: 369.48
Monoisotopic: 369.139864779 - Chemical Formula
- C21H23NO3S
- Synonyms
- Not Available
- External IDs
- BAP-909
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 11682175
- PubChem Substance
- 347828608
- ChemSpider
- 9856903
- BindingDB
- 50293282
- ChEMBL
- CHEMBL504535
- ZINC
- ZINC000003938664
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 4 Unknown Status Treatment Ankylosing Spondylitis (AS) 1 4 Unknown Status Treatment Osteoarthritis of the Knee 1 1 Unknown Status Treatment Osteoarthritis of the Knee 2
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
Property Value Source Water Solubility 0.00535 mg/mL ALOGPS logP 3.42 ALOGPS logP 3.21 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 13.51 Chemaxon pKa (Strongest Basic) -0.36 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 54.45 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 105.24 m3·mol-1 Chemaxon Polarizability 41.29 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-f02b63ede2fd53698cd4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-e6df1bf20c01302af956 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0039000000-44a44fcbd5aeb0c525c0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0029000000-31b5ce31cd8e49112c92 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-9014000000-3caae416240161e24e71 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05fs-3391000000-91dedb81f66c614c90d9 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.42358 predictedDeepCCS 1.0 (2019) [M+H]+ 191.78157 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.57727 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:03 / Updated at June 12, 2020 16:53