| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| Other Sizes |
| Targets |
Targets the endothelin receptors ETA and ETB with binding affinities (Ki) of 4.7 nM for ETA and 95 nM for ETB in human smooth muscle cells (SMC). It acts as a competitive dual antagonist, blocking the vasoconstrictive and proliferative effects of the endogenous peptide endothelin-1. The parent compound Bosentan is approved for pulmonary arterial hypertension.
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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].
As an internal standard, Bosentan-d4 is not used to investigate biological activity in vitro. The non-deuterated parent compound, Bosentan, is a potent dual endothelin receptor antagonist. It effectively inhibits ET-1-induced vasoconstriction and smooth muscle cell proliferation in various cell-based models, validating its target engagement. |
| ln Vivo |
No direct in vivo activity is reported for Bosentan-d4 as it is a tracer, not a pharmacological agent. The parent compound Bosentan is an orally active drug. In animal models and humans, it effectively lowers pulmonary arterial pressure, improves hemodynamics, and reduces the progression of vascular remodeling associated with pulmonary arterial hypertension.
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| Enzyme Assay |
Bosentan-d4 is used directly as an internal standard in LC-MS/MS quantification methods, not in a separate binding assay. Typically, a known amount of the internal standard is spiked into a biological sample (e.g., plasma, serum, or tissue homogenate) before the sample preparation process (protein precipitation, liquid-liquid extraction, etc.).
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| Cell Assay |
No cell-based assays are typically performed with the deuterated tracer. The standard for cell assays is Bosentan sodium, which is evaluated in cells expressing ETA/B receptors. Common assays include measuring its ability to inhibit ET-1-induced [3H]-inositol phosphate accumulation, calcium mobilization, or cell proliferation in vascular smooth muscle cells.
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| Animal Protocol |
No specific animal studies are reported for the deuterated tracer. The parent compound Bosentan has been extensively studied in animal models of pulmonary hypertension. The tracer would be used as an internal standard in the pharmacokinetic studies that measure parent drug concentration in plasma collected from these animal experiments.
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| ADME/Pharmacokinetics |
Bosentan-d4 is a stable isotope-labeled internal standard that is used to correct for matrix effects, recovery, and instrument variability during LC-MS/MS analysis. It has a molecular weight of 555.64 and a molecular formula of C27H25D4N5O6S. It is assumed to have identical chromatographic behavior to the non-deuterated drug but a distinct mass.
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| Toxicity/Toxicokinetics |
No toxicity data is available for Bosentan-d4, as it is used only in trace amounts as an analytical standard. The non-deuterated parent compound Bosentan is approved for human use and has a well-established safety profile, which includes potential hepatotoxicity (elevated liver enzymes), teratogenicity, and fluid retention.
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| References | |
| Additional Infomation |
Bosentan-d4 is a research reagent, not an active pharmaceutical ingredient. It is an analytical tool used in the pharmaceutical industry for the accurate quantification of Bosentan in bioequivalence, pharmacokinetic, and drug-drug interaction studies. It is not intended for therapeutic use or for administration to humans.
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| Molecular Formula |
C27H25D4N5O6S
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|---|---|
| Molecular Weight |
555.64
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| Exact Mass |
555.209
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| CAS # |
1065472-77-6
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| Related CAS # |
Bosentan;147536-97-8
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| PubChem CID |
25217741
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| Appearance |
Typically exists as solid at room temperature
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| LogP |
5.357
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
11
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| Rotatable Bond Count |
11
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| Heavy Atom Count |
39
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| Complexity |
839
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC
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| InChi Key |
GJPICJJJRGTNOD-RZOBCMOLSA-N
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| InChi Code |
InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)/i16D2,17D2
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| Chemical Name |
4-tert-butyl-N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)pyrimidin-4-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 | 1.7997 mL | 8.9986 mL | 17.9973 mL | |
| 5 mM | 0.3599 mL | 1.7997 mL | 3.5995 mL | |
| 10 mM | 0.1800 mL | 0.8999 mL | 1.7997 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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