| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| 5mg | |||
| Other Sizes |
| Targets |
Agomelatine D6 targets the same receptors as agomelatine: melatonin receptors MT1 and MT2 as a specific agonist, and the serotonin 5-HT2C receptor as a selective antagonist. As a deuterium-labeled analogue, the compound retains the pharmacological activity of the parent drug but is used primarily as an internal standard for analytical purposes. The deuterium labeling does not significantly alter receptor binding affinity or selectivity.
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| ln Vitro |
In vitro studies with Agomelatine D6 primarily focus on its use as an analytical internal standard rather than its pharmacological activity. The compound is used in LC-MS/MS methods for the quantification of agomelatine in biological matrices. The deuterium labeling provides a mass shift that allows differentiation from the unlabeled compound, enabling accurate quantification. The compound's in vitro activity at melatonin receptors (MT1 and MT2) and 5-HT2C receptors is expected to be similar to that of agomelatine.
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| ln Vivo |
In vivo studies using Agomelatine D6 are primarily pharmacokinetic, where the compound serves as an internal standard for the quantification of agomelatine in biological samples. The deuterium-labeled compound can be co-administered with unlabeled agomelatine to study absorption, distribution, metabolism, and excretion. The compound has been used in bioequivalence studies and method validation for regulatory submissions. Its in vivo pharmacological effects are expected to be similar to those of agomelatine, though the deuterium labeling may slightly alter metabolic stability.
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| Enzyme Assay |
In vitro enzyme/receptor binding (non-cell) assays for Agomelatine D6 are typically performed as part of analytical method validation rather than pharmacological characterization. The compound is used as an internal standard in LC-MS/MS assays for the quantification of agomelatine. Receptor binding assays (MT1, MT2, 5-HT2C) can be performed using membrane preparations and radioligand binding, but Agomelatine D6 is primarily used for analytical purposes. The compound is dissolved in appropriate solvents (methanol, acetonitrile, or DMSO) and spiked into biological matrices at known concentrations. Calibration curves are generated by plotting the peak area ratio of agomelatine to Agomelatine D6 against the concentration of agomelatine.
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| Cell Assay |
For in vitro cell-based assays, Agomelatine D6 can be used in studies investigating agomelatine's cellular effects. Cells expressing melatonin receptors (MT1 and MT2) or 5-HT2C receptors are cultured in appropriate media and treated with Agomelatine D6. Receptor activation is measured by quantifying intracellular cAMP levels (for MT1/MT2 agonist activity) or calcium mobilization (for 5-HT2C antagonist activity). However, the compound's primary use is as an analytical internal standard. Cell viability and cytotoxicity are assessed using MTT or CCK-8 assays. The compound's cellular effects are expected to be similar to those of unlabeled agomelatine.
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| Animal Protocol |
In vivo animal studies with Agomelatine D6 are primarily pharmacokinetic. The compound is administered orally or intravenously to rodents at doses of 1-30 mg/kg, and blood samples are collected at predetermined time points. Plasma concentrations of both labeled and unlabeled agomelatine are analyzed by LC-MS/MS using Agomelatine D6 as the internal standard. For pharmacodynamic studies, the compound's effects on sleep-wake cycles, circadian rhythms, or depressive-like behaviors can be evaluated in appropriate animal models. The deuterium labeling may affect the compound's metabolic stability, potentially prolonging its half-life.
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| ADME/Pharmacokinetics |
Agomelatine D6 is expected to share similar pharmacokinetic properties with agomelatine, with the deuterium labeling potentially altering metabolic stability due to the isotope effect. Agomelatine is rapidly absorbed after oral administration, undergoes extensive first-pass metabolism primarily by CYP1A2 and CYP2C19, and has an absolute bioavailability of less than 5% in humans. The compound is highly protein-bound (approximately 95%) and has a terminal elimination half-life of about 1-2 hours. Agomelatine D6, as the deuterated analogue, has a molecular weight of 249.34 g/mol, slightly higher than agomelatine (243.30 g/mol).
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| Toxicity/Toxicokinetics |
As a deuterium-labeled analogue of an approved drug, Agomelatine D6 is expected to have a similar toxicity profile to agomelatine, though toxicity studies are typically not performed on the labeled compound due to its use as an analytical standard. Agomelatine has been associated with transient increases in liver transaminases (ALT/AST) in some patients, requiring liver function monitoring during treatment. Common adverse effects include headache, nausea, and dizziness. Agomelatine D6 is used in very small quantities as an analytical internal standard and does not pose significant toxicity risks under normal handling.
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| References | |
| Additional Infomation |
Agomelatine D6 is a deuterium-labeled analogue of agomelatine (also known as S-20098). Agomelatine is a specific agonist of MT1 and MT2 melatonin receptors and a selective antagonist of 5-HT2C receptors, developed for the treatment of major depressive disorder. Agomelatine D6 is used as an internal standard for analytical method development, method validation, and quality control applications for abbreviated new drug applications (ANDA) or during commercial production of agomelatine. The compound is intended for research and analytical use only, not for human or clinical use.
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| Molecular Formula |
C15H11D6NO2
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|---|---|
| Molecular Weight |
249.338
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| Exact Mass |
249.164
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| CAS # |
1079389-42-6
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| Related CAS # |
Agomelatine;138112-76-2
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| PubChem CID |
25052756
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
2.917
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
18
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| Complexity |
280
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| Defined Atom Stereocenter Count |
0
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| SMILES |
[2H]C([2H])([2H])C(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC([2H])([2H])[2H]
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| InChi Key |
YJYPHIXNFHFHND-WFGJKAKNSA-N
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| InChi Code |
InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)/i1D3,2D3
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| Chemical Name |
2,2,2-trideuterio-N-[2-[7-(trideuteriomethoxy)naphthalen-1-yl]ethyl]acetamide
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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) |
DMSO: ≥ 100 mg/mL (~401.1 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (10.03 mM) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), Clear solution; with ultrasonication.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: 2.5 mg/mL (10.03 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), Clear solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: 2.5 mg/mL (10.03 mM) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), Clear solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.0106 mL | 20.0529 mL | 40.1059 mL | |
| 5 mM | 0.8021 mL | 4.0106 mL | 8.0212 mL | |
| 10 mM | 0.4011 mL | 2.0053 mL | 4.0106 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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