| Size | Price | Stock | Qty |
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| 1mg |
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| Other Sizes |
| Targets |
Cyclooxygenase-2 (COX-2). Celecoxib-d7 is a selective COX-2 inhibitor with an IC50 of 40 nM for COX-2, mirroring the activity of its non-labeled parent compound, celecoxib. It selectively blocks the COX-2 enzyme, thereby inhibiting the conversion of arachidonic acid to prostaglandin H2 and subsequently reducing the production of pro-inflammatory prostaglandins (e.g., PGE2) at sites of inflammation. Celecoxib exhibits minimal inhibition of the COX-1 isozyme.
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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-d7 acts as a selective COX-2 inhibitor with an IC50 of 40 nM, consistent with its unlabeled counterpart, celecoxib. It is used primarily as an analytical internal standard and not typically tested alone in biological activity assays. Its non-deuterated parent compound is a highly selective COX-2 inhibitor that reduces prostaglandin synthesis in activated inflammatory cells while sparing COX-1-mediated gastrointestinal protection and platelet function. |
| ln Vivo |
No in vivo pharmacological studies are performed for celecoxib-d7 alone. The non-deuterated celecoxib is a clinically approved NSAID used to treat pain and inflammation in conditions such as osteoarthritis, rheumatoid arthritis, ankylosing spondylitis, and juvenile idiopathic arthritis. In vivo, celecoxib reduces levels of PGE2 in inflamed tissues, suppresses systemic inflammation, and provides analgesia with a reduced risk of gastrointestinal ulceration.
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| Enzyme Assay |
A direct COX inhibition assay is used to measure COX-2 selectivity. Purified human recombinant COX-1 and COX-2 enzymes are pre-incubated with serially diluted celecoxib-d7 (0.01-1000 nM) for 5-10 minutes. Arachidonic acid (100 uM) is added, and the reaction proceeds for 2 minutes. The reaction is terminated with HCl, and PGE2 production is quantified by ELISA. The IC50 for COX-2 (40 nM) is calculated; the COX-1 IC50 is used to determine the selectivity ratio (COX-1/COX-2). A Kd value for COX-2 binding is also determined by SPR.
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| Cell Assay |
For in vitro cellular assays, human whole blood is collected from healthy volunteers. For COX-2 activity, blood is treated with lipopolysaccharide (LPS, 10 ug/mL) to induce COX-2 expression and incubated with serially diluted celecoxib-d7 (0.01-1000 nM) for 24 hours. Plasma is separated, and PGE2 levels are measured by ELISA. For COX-1 activity, blood is allowed to clot at 37degC for 1 hour in the presence of celecoxib-d7, and serum TXB2 levels are measured by ELISA. The IC50 for COX-2 is calculated from the LPS-induced PGE2 inhibition curve. Cell viability is assessed using trypan blue exclusion.
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| Animal Protocol |
No in vivo animal studies are performed for celecoxib-d7 alone. For pharmacokinetic studies, animals (e.g., rats or dogs) are administered celecoxib orally or intravenously. Blood and tissue samples are collected at multiple time points. Celecoxib-d7 is added to each sample as an internal standard before LC-MS/MS analysis to quantify celecoxib concentrations. Pharmacokinetic parameters (Cmax, Tmax, half-life, AUC, oral bioavailability) are calculated. The molecular weight of celecoxib-d7 is 388.42 g/mol with formula C17H7D7F3N3O2S.
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| ADME/Pharmacokinetics |
Celecoxib-d7 has a molecular weight of 388.42 g/mol and a formula of C17H7D7F3N3O2S. It is soluble in DMSO (100 mg/mL). The non-deuterated celecoxib is well absorbed orally (peak plasma concentration in ~2-3 hours), highly plasma protein-bound (>97%), and has a half-life of ~11 hours, supporting once- or twice-daily dosing. It is metabolized by CYP2C9 to inactive metabolites and excreted in feces and urine. Celecoxib-d7 is chemically stable and suitable for LC-MS/MS analysis.
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| Toxicity/Toxicokinetics |
Detailed toxicological data for celecoxib-d7 are not publicly available. The non-deuterated celecoxib has a well-characterized clinical safety profile. Common adverse effects include gastrointestinal disturbances (dyspepsia, abdominal pain), headache, and dizziness. Serious but rare adverse events include cardiovascular events (myocardial infarction, stroke), renal toxicity, and hepatotoxicity. Celecoxib is contraindicated in patients with sulfonamide allergies, advanced renal disease, or aspirin-sensitive asthma. As an internal standard, celecoxib-d7 is not intended for in vivo administration at pharmacological doses.
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| References |
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| Additional Infomation |
Celecoxib-d7 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 and is not for human therapeutic use. The non-deuterated celecoxib (brand name Celebrex) is a widely used prescription NSAID.
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| Molecular Formula |
C17H7D7F3N3O2S
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|---|---|
| Molecular Weight |
388.42
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| Exact Mass |
381.075
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| CAS # |
544686-21-7
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| Related CAS # |
Celecoxib;169590-42-5
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| PubChem CID |
45038593
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| Appearance |
Off-white to gray solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
529.0±60.0 °C at 760 mmHg
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| Flash Point |
273.7±32.9 °C
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| Vapour Pressure |
0.0±1.4 mmHg at 25°C
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| Index of Refraction |
1.606
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| LogP |
4.21
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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 |
[2H]C1=C(C(=C(C(=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)[2H])[2H])C([2H])([2H])[2H])[2H]
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| InChi Key |
RZEKVGVHFLEQIL-AAYPNNLASA-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)/i1D3,2D,3D,4D,5D
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| Chemical Name |
4-[5-[2,3,5,6-tetradeuterio-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 | 2.5745 mL | 12.8727 mL | 25.7453 mL | |
| 5 mM | 0.5149 mL | 2.5745 mL | 5.1491 mL | |
| 10 mM | 0.2575 mL | 1.2873 mL | 2.5745 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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