| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| Other Sizes |
| Targets |
5-HT1A Receptor 0.12 nM (Ki) 5-HT2A Receptor 0.47 nM (Ki) D2 Receptor 0.3 nM (Ki)
Brexpiprazole S-oxide-d8 targets the serotonin 5-HT1A receptor and dopamine receptors, reflecting the pharmacological profile of its parent compound. Brexpiprazole is a partial agonist at these receptors with Ki values of 0.12 nM and 0.3 nM, respectively. The deuterium labeling does not alter the target specificity, as the isotopic substitution does not affect receptor binding affinity. Its primary purpose is as an analytical standard rather than a therapeutic agent. |
|---|---|
| ln Vitro |
In vitro, Brexpiprazole S-oxide-d8 is not used for biological activity assays but as an internal standard in analytical chemistry. Its utility lies in its ability to serve as a quantitative tracer for the detection and quantification of brexpiprazole and its S-oxide metabolite in biological samples using mass spectrometry. The deuterium labeling provides a distinct +8 Da mass shift, allowing for accurate quantification and correction for matrix effects in complex biological matrices such as plasma and tissue homogenates.
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| ln Vivo |
In vivo, Brexpiprazole S-oxide-d8 is not administered for therapeutic purposes. Its primary use is as an internal standard in analytical studies to quantify brexpiprazole and its metabolites in pharmacokinetic and metabolic studies. By using the deuterated analog, researchers can accurately measure the concentration of the parent drug and its primary metabolite in biological samples, which is essential for understanding its pharmacokinetic profile and for bioequivalence studies.
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| Enzyme Assay |
For non-cell-based assays, Brexpiprazole S-oxide-d8 is used as an analytical standard. Its identity and purity are confirmed using techniques such as NMR, HPLC, and mass spectrometry. The compound is typically supplied with a deuterium atom percentage of ≥98 atom% D and a chemical purity of >98%. It is not used in receptor binding assays as it is not intended for pharmacological study. Its role is to serve as a quantitative tracer in analytical method development and quality control applications.
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| Cell Assay |
For in vitro cellular assays, Brexpiprazole S-oxide-d8 is not typically used, as it is an analytical standard. However, it may be used in cell culture media as a part of sample preparation for LC-MS/MS analysis to quantify brexpiprazole uptake or metabolism. The compound is added to biological samples at a known concentration to serve as an internal standard, correcting for variability during sample processing, extraction, and analysis.
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| Animal Protocol |
For in vivo animal studies, Brexpiprazole S-oxide-d8 is used as an internal standard for the quantification of brexpiprazole and its S-oxide metabolite in pharmacokinetic and metabolic studies. Blood or tissue samples collected from animals dosed with brexpiprazole are spiked with a known amount of Brexpiprazole S-oxide-d8. The samples are then processed and analyzed by LC-MS/MS. The ratio of the signal of the analyte to that of the internal standard is used to calculate the concentration of the analyte, correcting for any losses during sample preparation.
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| ADME/Pharmacokinetics |
Brexpiprazole S-oxide-d8 has a molecular weight of 457.61 and a molecular formula of C25H19D8N3O3S. It has a purity of >98%. The compound should be stored at -20°C for long-term stability. It is soluble in appropriate solvents for LC-MS/MS analysis. The compound is for research use only and is not intended for human consumption.
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| Toxicity/Toxicokinetics |
The toxicity profile of Brexpiprazole S-oxide-d8 is not applicable, as it is used as an analytical standard at very low concentrations. The deuterium substitution is not expected to introduce new toxicities, as deuterium is a stable, non-radioactive isotope of hydrogen that is generally considered safe for research applications. The compound is not intended for human consumption. Standard safety precautions should be observed when handling the compound.
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| References |
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| Additional Infomation |
Brexpiprazole S-oxide-d8 (DM-3411 d8) is a deuterium-labeled form of Brexpiprazole S-oxide, the primary metabolite of the atypical antipsychotic Brexpiprazole. Brexpiprazole is a partial agonist at human 5-HT1A and dopamine receptors with Ki values of 0.12 nM and 0.3 nM, respectively. Brexpiprazole S-oxide-d8 is intended for use as an internal standard for the quantification of brexpiprazole and its metabolites by LC-MS. It is available for research purposes only.
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| Molecular Formula |
C25H27N3O3S
|
|---|---|
| Molecular Weight |
457.614478349686
|
| Exact Mass |
457.227
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| CAS # |
2748605-29-8
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| Related CAS # |
Brexpiprazole S-oxide;1191900-51-2
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| PubChem CID |
145925686
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| Appearance |
White to off-white solid powder
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| LogP |
3.1
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
32
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| Complexity |
749
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| Defined Atom Stereocenter Count |
0
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| SMILES |
[2H]C1(C(N(C(C(N1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)([2H])[2H])([2H])[2H])C4=C5C=CS(=O)C5=CC=C4)([2H])[2H])[2H]
|
| InChi Key |
VJYXYAVCCLPIPM-DHNBGMNGSA-N
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| InChi Code |
InChI=1S/C25H27N3O3S/c29-25-9-7-19-6-8-20(18-22(19)26-25)31-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-32(24)30/h3-10,17-18H,1-2,11-16H2,(H,26,29)/i12D2,13D2,14D2,15D2
|
| Chemical Name |
7-[4-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-oxo-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
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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 | 2.1853 mL | 10.9263 mL | 21.8527 mL | |
| 5 mM | 0.4371 mL | 2.1853 mL | 4.3705 mL | |
| 10 mM | 0.2185 mL | 1.0926 mL | 2.1853 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.
Products are for research use only; We do not sell to patients
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