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| 5mg |
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| Targets |
Diacetolol targets beta-1 adrenergic receptors, which are primarily located in the heart. By blocking the binding of endogenous catecholamines such as epinephrine and norepinephrine to these receptors, it reduces heart rate and blood pressure. This mechanism is responsible for its antihypertensive and anti-anginal effects. Diacetolol is the bioactive metabolite of Acebutolol, and its activity contributes significantly to the overall pharmacological effect of the parent drug.
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| ln Vitro |
In vitro, Diacetolol acts as a beta-adrenergic receptor antagonist. Studies have characterized its binding affinity to beta-1 adrenergic receptors and its ability to block catecholamine-induced signaling. It is used in receptor binding assays and functional assays to study beta-adrenergic receptor pharmacology and to compare its activity with that of other beta-blockers and its parent compound, Acebutolol.
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| ln Vivo |
In vivo, Diacetolol is the major active metabolite of Acebutolol and contributes to the drug's therapeutic effects in treating hypertension, angina pectoris, and arrhythmias. Its beta-blocking activity helps reduce cardiac workload and oxygen demand, making it effective in managing cardiovascular conditions. The compound is used in research to study the pharmacokinetics and pharmacodynamics of Acebutolol.
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| Enzyme Assay |
In vitro receptor binding assays for Diacetolol typically measure its affinity for beta-1 and beta-2 adrenergic receptors. Radiolabeled ligands are displaced by increasing concentrations of the compound to determine binding affinity (Ki). Functional assays, such as those measuring cAMP accumulation or cardiac contractility, are used to assess its antagonist activity. These assays help characterize its potency and selectivity.
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| Cell Assay |
Cell-based assays for Diacetolol involve treating cells expressing beta-adrenergic receptors with the compound and measuring its effects on receptor-mediated signaling. Cells are treated with the compound and stimulated with a beta-adrenergic agonist. Inhibition of signaling, such as cAMP production, is quantified. These studies help elucidate the compound's mechanism of action and its potential effects on cardiovascular function.
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| Animal Protocol |
In vivo animal studies for Diacetolol are typically conducted in the context of Acebutolol research. The compound is administered to animal models, and its effects on heart rate, blood pressure, and cardiac output are measured. Pharmacokinetic studies are also performed to understand its formation from Acebutolol and its distribution and elimination. These studies help evaluate the role of Diacetolol in the overall pharmacological profile of Acebutolol.
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| ADME/Pharmacokinetics |
Diacetolol has a molecular weight of 308.38 g/mol and a molecular formula of C16H24N2O4. It has a LogP of 0.89, indicating moderate lipophilicity. The compound is typically stored as a powder at -20°C for up to 3 years or at 4°C for up to 2 years; in solution, it can be stored at -80°C for 6 months or at -20°C for 1 month. It is stable at room temperature for a few days during shipping.
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| Toxicity/Toxicokinetics |
The toxicological profile of Diacetolol is consistent with that of other beta-blockers. Common side effects include bradycardia, hypotension, and fatigue. The compound should be used with caution in patients with heart failure, bronchospastic disease, and other conditions. As a research compound, it should be handled with appropriate safety precautions.
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| Additional Infomation |
Diacetolol is a research compound with no approved human therapeutic use as a standalone agent. It is primarily used as a reference compound in research to study the pharmacology of Acebutolol and other beta-blockers. Its role as the major active metabolite of Acebutolol makes it valuable for understanding the drug's pharmacokinetics and pharmacodynamics. The compound is also used in analytical studies to quantify Acebutolol and its metabolites in biological samples.
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| Molecular Formula |
C16H24N2O4
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|---|---|
| Molecular Weight |
308.378
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| Exact Mass |
308.173
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| CAS # |
22568-64-5
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| Related CAS # |
Diacetolol-d7;1346604-19-0
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| PubChem CID |
50894
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| Appearance |
Typically exists as solid at room temperature
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
548.8±50.0 °C at 760 mmHg
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| Flash Point |
285.7±30.1 °C
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| Vapour Pressure |
0.0±1.6 mmHg at 25°C
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| Index of Refraction |
1.551
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| LogP |
0.89
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
22
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| Complexity |
373
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C(C1=C(OCC(O)CNC(C)C)C=CC(NC(=O)C)=C1)(=O)C
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| InChi Key |
AWOGXJOBNAWQSF-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C16H24N2O4/c1-10(2)17-8-14(21)9-22-16-6-5-13(18-12(4)20)7-15(16)11(3)19/h5-7,10,14,17,21H,8-9H2,1-4H3,(H,18,20)
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| Chemical Name |
N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
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| Synonyms |
M and B 16942; Acetylacebutolol; Diacetolol
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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 | 3.2428 mL | 16.2138 mL | 32.4275 mL | |
| 5 mM | 0.6486 mL | 3.2428 mL | 6.4855 mL | |
| 10 mM | 0.3243 mL | 1.6214 mL | 3.2428 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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