| Size | Price | Stock | Qty |
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| 10mg |
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| 50mg |
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| 100mg |
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| Other Sizes |
| Targets |
ROS-generating agent 1 targets thioredoxin reductase (TrxR), a key enzyme in the cellular antioxidant defense system that maintains the redox balance by reducing thioredoxin. By covalently modifying the Sec-498 residue of TrxR, the compound inhibits TrxR activity, leading to the accumulation of ROS within cells. This disruption of cellular redox balance triggers oxidative stress and cell death pathways.
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| ln Vitro |
ROS-generating agent 1 demonstrates potent in vitro anticancer activity by inducing ROS-dependent apoptosis and ferroptosis in NCI-H460 lung cancer cells. The compound reduces intracellular TrxR protein levels and generates ROS through covalent modification of the Sec-498 residue of TrxR. Its activity is concentration-dependent, with higher concentrations leading to increased ROS production and cell death.
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| ln Vivo |
In vivo activity of ROS-generating agent 1 has not been extensively documented. Its potent in vitro anticancer activity through ROS generation suggests potential for in vivo efficacy in animal models of cancer. However, further in vivo studies are needed to evaluate its pharmacokinetic properties, antitumor efficacy, and safety profile.
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| Enzyme Assay |
In vitro enzyme assays for ROS-generating agent 1 involve measuring its inhibition of thioredoxin reductase (TrxR) activity. The assay typically uses purified TrxR and measures the reduction of substrates such as DTNB or insulin in the presence of the compound. The compound's ability to covalently modify TrxR can be confirmed using mass spectrometry or other analytical methods.
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| Cell Assay |
In vitro cellular assays for ROS-generating agent 1 involve treating NCI-H460 lung cancer cells or other cancer cell lines with varying concentrations of the compound. ROS production is measured using fluorescent probes such as DCFH-DA. Cell viability is assessed using MTT or other assays. Apoptosis and ferroptosis are evaluated by Annexin V staining, caspase activity assays, or lipid peroxidation measurements.
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| Animal Protocol |
In vivo animal experiments for ROS-generating agent 1 are not extensively documented. If used in animal models of cancer, typical protocols would involve administering the compound to tumor-bearing mice and evaluating efficacy by measuring tumor growth inhibition, ROS levels in tumors, and biomarkers of apoptosis and ferroptosis. Further studies are needed to characterize its in vivo activity.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for ROS-generating agent 1 are limited. The compound has a molecular formula of C21H15F6NO and a molecular weight of 411.34. It is soluble in DMSO at 33.33 mg/mL (81.03 mM). LogP is 4.9. Powder should be stored at -20°C for up to 3 years and at 4°C for up to 2 years. Solutions can be stored at -80°C for 6 months.
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| Toxicity/Toxicokinetics |
Toxicological data for ROS-generating agent 1 are limited. As a ROS-generating compound, it may have potential for off-target effects at higher concentrations. The compound is intended for research use only and is not for human therapeutic application. Standard laboratory safety precautions should be followed when handling this compound.
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| References | |
| Additional Infomation |
ROS-generating agent 1 (CAS#: 2369030-41-9) has the molecular formula C21H15F6NO and a molecular weight of 411.34. Its chemical name is (3E,5E)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one. The compound covalently modifies TrxR Sec-498 to generate ROS and induces apoptosis and ferroptosis in cancer cells. It is for research use only.
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| Molecular Formula |
C21H15F6NO
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|---|---|
| Molecular Weight |
411.340326547623
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| Exact Mass |
411.105
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| CAS # |
2369030-41-9
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| PubChem CID |
168429727
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| Appearance |
Light yellow to yellow solid powder
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| LogP |
4.9
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
8
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
29
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| Complexity |
609
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C\1NC/C(=C\C2=CC(=CC=C2)C(F)(F)F)/C(=O)/C1=C/C3=CC(=CC=C3)C(F)(F)F
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| InChi Key |
TYFLQYACVDKVSI-BGPOSVGRSA-N
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| InChi Code |
InChI=1S/C21H15F6NO/c22-20(23,24)17-5-1-3-13(9-17)7-15-11-28-12-16(19(15)29)8-14-4-2-6-18(10-14)21(25,26)27/h1-10,28H,11-12H2/b15-7+,16-8+
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| Chemical Name |
(3E,5E)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-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) |
DMSO : 33.33 mg/mL (81.03 mM)
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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 | 2.4311 mL | 12.1554 mL | 24.3108 mL | |
| 5 mM | 0.4862 mL | 2.4311 mL | 4.8622 mL | |
| 10 mM | 0.2431 mL | 1.2155 mL | 2.4311 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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