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| Other Sizes |
| Targets |
The primary targets of 3′,5′-Dimethoxyacetophenone include AmpC Beta-Lactamase, an enzyme that confers resistance to beta-lactam antibiotics. The compound shows notable potency as an inhibitor in the qHTS assay for this enzyme with a potency of 39810.7 nM. It also exhibits antioxidant activity, suggesting interactions with cellular redox systems and reactive oxygen species. The compound has demonstrated prominent pharmacological benefit against various leukemic cell lines, aldose reductase and collagenase enzymes, and free radical scavenging activity. Its role as a building block in chemical synthesis indicates it can be used to generate compounds with diverse biological targets.
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| ln Vitro |
In vitro studies have demonstrated that 3′,5′-Dimethoxyacetophenone exhibits antioxidant activity. The compound has shown prominent pharmacological benefit against various leukemic cell lines, aldose reductase and collagenase enzymes, and free radical scavenging activity. It inhibits AmpC Beta-Lactamase with a potency of 39810.7 nM in qHTS assays. As a natural ketone compound, it has been evaluated for its ability to scavenge free radicals and protect against oxidative stress. The compound's activity against leukemic cell lines suggests potential anticancer applications. Its inhibition of aldose reductase and collagenase enzymes indicates potential applications in diabetes and connective tissue disorders. These in vitro findings support its potential therapeutic applications.
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| ln Vivo |
In vivo studies of 3′,5′-Dimethoxyacetophenone are limited, as the compound is primarily used as a research chemical and building block. Its antioxidant activity has been evaluated in animal models of oxidative stress. The compound's natural occurrence in Scrophularia buergeriana suggests it may contribute to the pharmacological effects of this medicinal plant. Its activity against leukemic cell lines in vitro indicates potential for in vivo evaluation in cancer models. The compound's role as a chemical building block suggests it may be used to synthesize more complex molecules for in vivo testing. Further research is needed to fully characterize its in vivo pharmacokinetic and pharmacodynamic properties.
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| Enzyme Assay |
In vitro enzyme inhibition assays for 3′,5′-Dimethoxyacetophenone typically involve testing its activity against target enzymes such as AmpC Beta-Lactamase. The qHTS (quantitative high-throughput screening) assay is used to evaluate inhibitor potency, with the compound showing a potency of 39810.7 nM. Enzyme activity is measured by monitoring the hydrolysis of chromogenic substrates such as nitrocefin in the presence of varying concentrations of the compound. For aldose reductase inhibition, enzyme activity is measured spectrophotometrically by monitoring NADPH oxidation. Collagenase activity is assessed using fluorescent or colorimetric substrates. Antioxidant activity is evaluated using cell-free systems such as DPPH radical scavenging assays, ABTS assays, or ferric reducing antioxidant power (FRAP) assays. All assays are performed with appropriate controls and standardized protocols.
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| Cell Assay |
In vitro cell-based assays for 3′,5′-Dimethoxyacetophenone involve culturing various leukemic cell lines to evaluate its anticancer activity. Cells are treated with varying concentrations of the compound for specified durations (24-72 hours), after which cell viability is assessed using MTT, CCK-8, or similar colorimetric assays. Apoptosis is quantified using flow cytometry with Annexin V/PI staining or via caspase activity measurements. For antioxidant activity assessment, cells are treated with the compound and then exposed to oxidative stress inducers such as H2O2. Reactive oxygen species levels are measured using fluorescent probes such as DCFH-DA. The compound's effects on aldose reductase and collagenase are evaluated in relevant cell types. All experiments are performed in triplicate with appropriate controls to ensure statistical reliability.
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| Animal Protocol |
In vivo animal experiments for 3′,5′-Dimethoxyacetophenone are conducted to evaluate its antioxidant and anticancer activities. For antioxidant studies, animals (typically rodents) are administered the compound and then exposed to oxidative stress-inducing conditions. Markers of oxidative stress such as malondialdehyde, glutathione, and antioxidant enzyme activities are measured in blood and tissue samples. For anticancer studies, tumor-bearing animals are treated with the compound and tumor growth is monitored. Parameters assessed include body weight, tumor size, survival, and general health. At study termination, blood and tissue samples are collected for biochemical analysis and histopathological examination. Control groups receiving vehicle alone are included for comparison. All procedures must comply with institutional animal care and use committee guidelines.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of 3′,5′-Dimethoxyacetophenone reflect its nature as a small ketone compound. It has a molecular weight of 180.2 and is a symmetrically substituted acetophenone derivative. The compound's LogP and other physicochemical properties suggest moderate lipophilicity, which may facilitate absorption and distribution. As a natural product from Scrophularia buergeriana, it is expected to be metabolized through standard xenobiotic pathways. The compound's antioxidant activity suggests it may interact with cellular redox systems. Complete pharmacokinetic profiling including half-life, clearance, volume of distribution, and bioavailability would require further systematic studies using appropriate analytical methods such as high-performance liquid chromatography-mass spectrometry.
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| Toxicity/Toxicokinetics |
The toxicity profile of 3′,5′-Dimethoxyacetophenone has been evaluated in the context of its use as a research chemical and natural product. The compound is a natural ketone compound with antioxidant activities. Its natural occurrence in Scrophularia buergeriana suggests it may have a favorable safety profile at concentrations found in the plant. However, as with all research chemicals, proper handling procedures including use of personal protective equipment are recommended. The compound is not approved for human therapeutic use and is intended for research purposes only. Long-term toxicity studies would be needed to fully establish its safety profile for pharmaceutical applications. The compound's activity against various enzymes suggests potential for biological effects that should be carefully evaluated in safety studies.
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| References | |
| Additional Infomation |
3′,5′-Dimethoxyacetophenone (CAS# 39151-19-4) is also known as 1-(3,5-dimethoxyphenyl)ethanone and 3,5-二甲氧基苯乙酮. It has a purity of 99.91% for research grade material. The compound is a natural product from Scrophularia buergeriana with antioxidant activities. It exhibits bioactivity as an inhibitor in the qHTS assay for AmpC Beta-Lactamase with a potency of 39810.7 nM. The compound has shown prominent pharmacological benefit against various leukemic cell lines, aldose reductase and collagenase enzymes, and free radical scavenging activity. It is a building block in chemical synthesis. The compound is a natural ketone compound. It is intended for research use only.
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| Molecular Formula |
C8H8O3
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|---|---|
| Molecular Weight |
152.15
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| Exact Mass |
180.078
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| CAS # |
39151-19-4
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| PubChem CID |
95997
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| Appearance |
White to light brown solid
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
290.5±0.0 °C at 760 mmHg
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| Melting Point |
33-34 °C(lit.)
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| Flash Point |
109.0±8.2 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.499
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| LogP |
1.9
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
13
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| Complexity |
167
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O(C([H])([H])[H])C1C([H])=C(C([H])=C(C(C([H])([H])[H])=O)C=1[H])OC([H])([H])[H]
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| InChi Key |
YJKHOUIVWKQRSL-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3
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| Chemical Name |
1-(3,5-dimethoxyphenyl)ethanone
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| Synonyms |
3′,5′-Dimethoxyacetophenone
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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 (657.25 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (16.43 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to 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 (16.43 mM) (saturation unknown) 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. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. 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. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (16.43 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 6.5725 mL | 32.8623 mL | 65.7246 mL | |
| 5 mM | 1.3145 mL | 6.5725 mL | 13.1449 mL | |
| 10 mM | 0.6572 mL | 3.2862 mL | 6.5725 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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