| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
β3-adrenergic receptor (β3-AR).
|
|---|---|
| ln Vitro |
Mirabegron impurity-1 demonstrates potent and selective agonist activity at the β3-adrenergic receptor. It activates β3 receptors, which are primarily involved in bladder smooth muscle relaxation. The compound also exhibits activity in inhibiting metabolic pathways, making it a valuable tool for studying drug metabolism. It can be used in the study of overactive bladder treatment.
|
| ln Vivo |
In vivo studies of mirabegron impurity-1 focus on its pharmacological effects related to bladder function. As a β3-adrenergic receptor agonist, it promotes bladder smooth muscle relaxation through β3 receptor activation. The compound is being studied as a potential treatment for overactive bladder. Its metabolic inhibitory activity also makes it useful for studying in vivo drug metabolism and pharmacokinetic behavior.
|
| Enzyme Assay |
Typical non-cell-based assays for β3-adrenergic receptor agonists involve radioligand binding assays using membrane preparations from cells expressing the human β3-AR. Competition binding experiments are performed with a labeled agonist (e.g., ¹²⁵I-cyanopindolol) to determine the binding affinity (Ki) of the compound. The assay buffer typically contains 50 mM Tris-HCl (pH 7.4), 10 mM MgCl₂, and 1 mM EDTA. Incubation is carried out at room temperature for 60-90 minutes, followed by rapid filtration through glass fiber filters and scintillation counting to quantify bound radioactivity. Non-specific binding is determined in the presence of excess unlabeled agonist.
|
| Cell Assay |
Cell-based functional assays for β3-adrenergic receptor activity typically use CHO or HEK293 cells stably expressing the human β3-AR. Cells are seeded in 96-well plates and incubated with various concentrations of the test compound for 30-60 minutes. Receptor activation is measured by quantifying intracellular cAMP accumulation using a homogeneous time-resolved fluorescence (HTRF) or enzyme-linked immunosorbent assay (ELISA) kit. The EC₅₀ value is calculated from the dose-response curve. For metabolic inhibition studies, cells are treated with the compound and metabolic activity is assessed using relevant biochemical markers.
|
| Animal Protocol |
For in vivo efficacy studies, rodent models of bladder overactivity are commonly used. Animals are administered the test compound via oral gavage or intravenous injection at various doses. Bladder function is assessed by cystometry, measuring parameters such as micturition pressure, bladder capacity, and intercontraction intervals. Blood samples are collected at predetermined time points for pharmacokinetic analysis. Tissue samples may be harvested for histopathological examination and biomarker analysis. For metabolic studies, animals are treated with the compound and metabolic parameters are monitored over time.
|
| ADME/Pharmacokinetics |
As an analytical standard and impurity reference compound, mirabegron impurity-1 is primarily used in vitro and for analytical method development. Its pharmacokinetic properties are expected to be similar to those of mirabegron, the parent drug. Mirabegron is absorbed after oral administration with moderate bioavailability, undergoes extensive hepatic metabolism primarily via CYP2D6 and CYP3A4, and is excreted in urine and feces. The impurity compound serves as a reference standard for studying the metabolic pathways and degradation products of mirabegron formulations.
|
| Toxicity/Toxicokinetics |
Toxicological data for mirabegron impurity-1 as a standalone compound are limited, as it is primarily used as an analytical reference standard. The safety profile is expected to be related to that of mirabegron, which has been extensively studied in clinical trials. In preclinical studies, mirabegron showed no significant genotoxicity or carcinogenicity. The impurity is used in quality control and safety assessment of β3-agonist formulations. Standard laboratory safety practices should be followed when handling this compound.
|
| References |
[1]. Takusagawa S, et al. Identification of human cytochrome P450 isoforms and esterases involved in the metabolism of mirabegron, a potent and selective β3-adrenoceptor agonist. Xenobiotica. 2012 Oct;42(10):957-67.
|
| Additional Infomation |
Mirabegron impurity-1 ((R)-2-((4-aminophenethyl)amino)-1-phenylethanol) is an important reference standard for the pharmaceutical analysis of mirabegron. It is used in HPLC and other analytical methods for impurity profiling and quality control of mirabegron drug substances and products. The compound's β3-adrenergic receptor agonist activity and metabolic inhibitory properties make it valuable for studying the pharmacology and metabolism of mirabegron. It is intended for research and analytical applications only, not for therapeutic use.
|
| Molecular Formula |
C16H20N2O
|
|---|---|
| Molecular Weight |
256.34
|
| Exact Mass |
256.157
|
| CAS # |
391901-45-4
|
| PubChem CID |
52953008
|
| Appearance |
White to off-white solid powder
|
| Density |
1.1±0.1 g/cm3
|
| Boiling Point |
447.9±24.0 °C at 760 mmHg
|
| Flash Point |
224.7±22.9 °C
|
| Vapour Pressure |
0.0±1.1 mmHg at 25°C
|
| Index of Refraction |
1.618
|
| LogP |
1.45
|
| Hydrogen Bond Donor Count |
3
|
| Hydrogen Bond Acceptor Count |
3
|
| Rotatable Bond Count |
6
|
| Heavy Atom Count |
19
|
| Complexity |
233
|
| Defined Atom Stereocenter Count |
1
|
| SMILES |
O([H])[C@]([H])(C1C([H])=C([H])C([H])=C([H])C=1[H])C([H])([H])N([H])C([H])([H])C([H])([H])C1C([H])=C([H])C(=C([H])C=1[H])N([H])[H]
|
| InChi Key |
TUAHDMSPHZSMQN-INIZCTEOSA-N
|
| InChi Code |
InChI=1S/C16H20N2O/c17-15-8-6-13(7-9-15)10-11-18-12-16(19)14-4-2-1-3-5-14/h1-9,16,18-19H,10-12,17H2/t16-/m0/s1
|
| Chemical Name |
(1R)-2-[2-(4-aminophenyl)ethylamino]-1-phenylethanol
|
| HS Tariff Code |
2934.99.9001
|
| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
|
| 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
|
|---|---|
| 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 | 3.9011 mL | 19.5053 mL | 39.0107 mL | |
| 5 mM | 0.7802 mL | 3.9011 mL | 7.8021 mL | |
| 10 mM | 0.3901 mL | 1.9505 mL | 3.9011 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
Copyright 2020 InvivoChem LLC | All Rights Reserved
