| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| Other Sizes |
| Targets |
Cyclooxygenase-2 (COX-2). Celecoxib-d3 retains the pharmacological activity of its parent compound, acting as a selective COX-2 inhibitor with an IC50 of 40 nM. It blocks the conversion of arachidonic acid to prostaglandins involved in inflammation and pain, with minimal inhibition of the COX-1 isoform.
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| ln Vitro |
Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
In vitro, celecoxib-d3 is a selective COX-2 inhibitor with an IC50 of 40 nM, consistent with the non-deuterated celecoxib. It shows high selectivity for COX-2 over COX-1, which explains its reduced gastrointestinal toxicity compared to non-selective NSAIDs. It is used primarily as an internal standard for analytical purposes. |
| ln Vivo |
No in vivo pharmacological studies are performed for celecoxib-d3 alone. The non-deuterated celecoxib is a clinically approved NSAID used to relieve pain and inflammation in conditions such as osteoarthritis, rheumatoid arthritis, ankylosing spondylitis, and acute pain. In vivo, celecoxib reduces PGE2 levels, suppresses inflammation, and provides analgesia.
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| Enzyme Assay |
A direct COX inhibition assay is performed to determine IC50 values. Purified human COX-1 and COX-2 enzymes are pre-incubated with serially diluted celecoxib-d3 (0.01-1000 nM) for 5 minutes. Arachidonic acid (substrate) is added, and the reaction proceeds for 2 minutes. The reaction is terminated, and prostaglandin (PGE2) production is measured by ELISA. The IC50 for each isoform is calculated.
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| Cell Assay |
For in vitro cellular assays, human whole blood is stimulated with lipopolysaccharide (LPS, 10 ug/mL) to induce COX-2 expression. Blood is incubated with serially diluted celecoxib-d3 (0.01-1000 nM) for 24 hours. Plasma is separated, and PGE2 levels are measured by ELISA to assess COX-2 inhibition. For COX-1 activity, serum TXB2 levels are measured after blood clotting. The IC50 is calculated.
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| Animal Protocol |
A standard rat paw edema model is used to assess in vivo anti-inflammatory activity. Sprague-Dawley rats receive a subplantar injection of 1% carrageenan into the right hind paw. Celecoxib-d3 (1-10 mg/kg) is administered orally 1 hour before carrageenan injection. Paw volume is measured using a plethysmometer over 6 hours. Edema inhibition is calculated. Gastric ulcerogenicity is assessed separately.
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| ADME/Pharmacokinetics |
Celecoxib-d3 has a molecular weight of 384.39 g/mol (deuterated) and a formula of C17H11D3F3N3O2S. It is soluble in DMSO and ethanol. The deuterated form has the same logP (3.5) and protein binding (>97%) as celecoxib. As an internal standard, it is used at low concentrations that do not produce pharmacological effects.
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| Toxicity/Toxicokinetics |
Detailed toxicological data specific to celecoxib-d3 are not publicly available. The non-deuterated celecoxib is clinically approved, with a well-characterized safety profile. Potential adverse effects include gastrointestinal disturbances, increased cardiovascular risk, and renal toxicity. As an internal standard, celecoxib-d3 is not intended for in vivo administration at pharmacological doses.
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| References |
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| Additional Infomation |
Celecoxib-d3 is a research-grade stable isotope-labeled compound not approved for clinical use. It is intended for use as an internal standard in LC-MS/MS quantification of celecoxib in biological matrices for pharmacokinetic, bioequivalence, and drug-drug interaction studies. This product is for laboratory research purposes only, not for human therapeutic use.
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| Molecular Formula |
C17H14F3N3O2S
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|---|---|
| Molecular Weight |
384.390657901764
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| Exact Mass |
384.094
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| CAS # |
544686-18-2
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| Related CAS # |
Celecoxib;169590-42-5
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| PubChem CID |
88025000
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| Appearance |
White to off-white solid powder
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| LogP |
3.4
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
26
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| Complexity |
577
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1C=C(C=CC=1C([2H])([2H])[2H])C1=CC(C(F)(F)F)=NN1C1=CC=C(C=C1)S(=O)(=O)N
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| InChi Key |
RZEKVGVHFLEQIL-FIBGUPNXSA-N
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| InChi Code |
InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)/i1D3
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| Chemical Name |
4-[5-[4-(trideuteriomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.6015 mL | 13.0076 mL | 26.0152 mL | |
| 5 mM | 0.5203 mL | 2.6015 mL | 5.2030 mL | |
| 10 mM | 0.2602 mL | 1.3008 mL | 2.6015 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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