| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| Other Sizes |
| Targets |
Tofacitinib-d3 citrate targets the same JAK kinases as unlabeled Tofacitinib citrate. It inhibits JAK1/2/3, which are key enzymes in the JAK-STAT signaling pathway that mediates cytokine signaling and immune responses. The compound's IC₅₀ values are 1 nM for JAK3, 20 nM for JAK2, and 112 nM for JAK1, demonstrating potent anti-inflammatory activity. Tofacitinib citrate also exhibits antibacterial, antifungal, and antiviral activities.
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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, Tofacitinib-d3 citrate is used as a tracer to study the anti-inflammatory activity and pharmacokinetics of Tofacitinib. The compound does not exhibit intrinsic pharmacological activity beyond that of Tofacitinib but serves as a quantitative tool for studying JAK inhibition, immune signaling modulation, and drug metabolism in cell-based systems. The unlabeled compound inhibits JAK-mediated signaling and cytokine production in various immune cell types. |
| ln Vivo |
In vivo, Tofacitinib-d3 citrate is used in pharmacokinetic and pharmacodynamic studies to trace the distribution and metabolism of Tofacitinib in animal models. The deuterium label allows for precise quantification of the drug and its metabolites in plasma and tissues using mass spectrometry. The compound has potential anti-inflammatory applications, including in the treatment of rheumatoid arthritis.
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| Enzyme Assay |
As an internal standard, Tofacitinib-d3 citrate is used in analytical assays such as LC-MS/MS. Typical protocols involve spiking the labeled compound into biological samples prior to extraction and analysis. The labeled compound co-elutes with the unlabeled Tofacitinib but is detected at a different mass-to-charge ratio, allowing for precise quantification and correction for matrix effects.
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| Cell Assay |
In vitro cell-based experiments using Tofacitinib-d3 citrate involve treating immune cells or other cell types with the compound and analyzing its uptake and metabolism by mass spectrometry. The compound can be used to study JAK-STAT signaling, immune modulation, and the pharmacokinetics of Tofacitinib in various cell types. Detailed protocols vary depending on the specific experimental design.
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| Animal Protocol |
In vivo animal studies using Tofacitinib-d3 citrate involve administering the compound to rodents via oral gavage. Blood samples are collected at various time points, and the concentration of the labeled compound is measured by mass spectrometry. Tissue distribution and metabolic profiling can also be performed to study the pharmacokinetics and pharmacodynamics of Tofacitinib.
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| ADME/Pharmacokinetics |
Tofacitinib-d3 citrate exhibits pharmacokinetic properties similar to those of unlabeled Tofacitinib citrate. Tofacitinib is rapidly absorbed after oral administration and has good bioavailability. It is metabolized in the liver and excreted primarily in urine. The deuterium label provides a distinct mass shift for analytical detection without significantly altering the compound's physicochemical properties.
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| Toxicity/Toxicokinetics |
Tofacitinib-d3 citrate is considered safe for research use at typical concentrations. Unlabeled Tofacitinib citrate has a well-established safety profile as an approved therapeutic for rheumatoid arthritis but can cause adverse effects such as infections and gastrointestinal disturbances. As a stable isotope-labeled compound, it is not intended for therapeutic use and is handled under standard laboratory safety practices.
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| References |
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| Additional Infomation |
Tofacitinib-d3 citrate is a stable isotope-labeled compound with a molecular formula of C₂₂H₂₅D₃N₆O₈ and a molecular weight of 507.51. The compound is stored at room temperature and is primarily used as an internal standard for mass spectrometry-based quantification of Tofacitinib in pharmacokinetic and pharmacodynamic studies. It is valuable for immunology and inflammatory disease research.
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| Molecular Formula |
C22H28N6O8
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|---|---|
| Molecular Weight |
504.493124961853
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| Exact Mass |
507.215
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| CAS # |
2701680-77-3
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| Related CAS # |
Tofacitinib citrate;540737-29-9
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| PubChem CID |
137700295
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| Appearance |
White to off-white solid powder
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| Hydrogen Bond Donor Count |
5
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| Hydrogen Bond Acceptor Count |
12
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
36
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| Complexity |
716
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| Defined Atom Stereocenter Count |
2
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| SMILES |
C(O)(C(=O)O)(CC(=O)O)CC(=O)O.N([C@@H]1[C@@H](CCN(C(=O)CC#N)C1)C)(C1N=CN=C2NC=CC=12)C([H])([H])[H]
|
| InChi Key |
SYIKUFDOYJFGBQ-OGNQCBPOSA-N
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| InChi Code |
InChI=1S/C16H20N6O.C6H8O7/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1/i2D3;
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| Chemical Name |
2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(3R,4R)-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-3-oxopropanenitrile
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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 Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| 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 | 1.9822 mL | 9.9110 mL | 19.8220 mL | |
| 5 mM | 0.3964 mL | 1.9822 mL | 3.9644 mL | |
| 10 mM | 0.1982 mL | 0.9911 mL | 1.9822 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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