| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| 50mg |
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| 100mg |
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| Other Sizes |
| Targets |
IC50: 8.92 nM (AKR1C3)[1]
The primary target of AKR1C3-IN-9 is aldo-keto reductase 1C3 (AKR1C3), an enzyme involved in steroid metabolism and prostaglandin synthesis. AKR1C3-IN-9 is a selective inhibitor of AKR1C3 with an IC50 of 8.92 nM. By inhibiting AKR1C3, the compound can modulate the metabolism of steroids and prostaglandins, which may have therapeutic implications in cancer and other diseases. The compound significantly reverses doxorubicin (DOX) resistance in resistant breast cancer cell lines, showing synergistic inhibition of proliferation and restoring sensitivity to DOX. |
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| ln Vitro |
Compound 24 (AKR1C3-IN-9) exhibits a mild anti-proliferative activity on three different breast cancer cell lines (MCA-MB-231, MCF-7), with a range of inhibition of 100 μM[1]. In combination with 10-50 μM DOX, AKR1C3-IN-9 (10 μM, 25 μM, 50 μM; 72 h) reduces MCF-7 cell proliferation synergistically [1]. By inhibiting the proliferation and clonal survival of the MCF-7/DOX cell line, AKR1C3-IN-9 (10 μM; 8 d) and 50 μM DOX work together to restore sensitivity to DOX [1].
In vitro, AKR1C3-IN-9 is a selective inhibitor of AKR1C3 with an IC50 of 8.92 nM. The compound significantly reverses doxorubicin (DOX) resistance in resistant breast cancer cell lines. It shows synergistic inhibition of proliferation in MCF-7 cells and restores sensitivity to DOX in MCF-7/DOX cell lines. These data suggest that AKR1C3-IN-9 is a potent inhibitor with potential applications in overcoming chemotherapy resistance. AKR1C3-IN-9 has a molecular formula of C20H20N2O4 and a molecular weight of 352.38 g/mol. |
| ln Vivo |
In vivo, AKR1C3-IN-9 may have potential therapeutic applications in cancer treatment, particularly in overcoming doxorubicin resistance in breast cancer. By inhibiting AKR1C3, the compound can modulate steroid and prostaglandin metabolism, which may affect tumor growth and response to chemotherapy. However, detailed in vivo efficacy and safety data are not extensively reported in the available literature, and its use is primarily limited to preclinical research settings. Further studies are needed to fully characterize its in vivo effects and therapeutic potential.
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| Enzyme Assay |
In vitro assays for AKR1C3-IN-9 typically involve measuring its inhibition of AKR1C3 activity using recombinant AKR1C3 enzyme. The assay is performed in a suitable buffer system containing the substrate and the cofactor NADPH. Test compounds, including AKR1C3-IN-9, are added at various concentrations, and the decrease in NADPH absorbance is monitored spectrophotometrically at 340 nm. The IC50 value of 8.92 nM is calculated by fitting dose-response curves to the inhibition data. Selectivity assays against other related enzymes are also performed to assess the compound's specificity.
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| Cell Assay |
Cellular assays for AKR1C3-IN-9 typically use breast cancer cell lines, such as MCF-7 and MCF-7/DOX (doxorubicin-resistant), to assess its effects on drug resistance. Cells are treated with AKR1C3-IN-9 alone or in combination with doxorubicin, and cell proliferation is measured using standard assays such as MTT or CellTiter-Glo. The compound's ability to reverse doxorubicin resistance is assessed by comparing the IC50 of doxorubicin in the presence and absence of AKR1C3-IN-9. Markers of apoptosis and cell cycle progression may also be evaluated.
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| Animal Protocol |
In vivo animal studies for AKR1C3-IN-9 would typically involve the administration of the compound to tumor-bearing rodent models, such as xenograft models of breast cancer. The compound could be administered alone or in combination with doxorubicin. Endpoints would include tumor growth inhibition, survival, and markers of drug resistance. The compound's ability to reverse doxorubicin resistance and enhance the efficacy of chemotherapy would be assessed. However, specific in vivo study protocols for AKR1C3-IN-9 are not detailed in the available literature.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for AKR1C3-IN-9 are not extensively reported in the available literature. The compound has a molecular weight of 352.38 g/mol and a molecular formula of C20H20N2O4. It is available with a purity of 98%. For research purposes, the compound is typically stored under recommended conditions as per the Certificate of Analysis. Detailed parameters such as half-life, volume of distribution, and bioavailability are not publicly available and would need to be determined experimentally.
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| Toxicity/Toxicokinetics |
There is no specific toxicity data reported for AKR1C3-IN-9 in the available literature. As a research chemical intended for laboratory use only, it should be handled with standard safety precautions for handling chemical reagents. The compound is not approved for human therapeutic use. Researchers should consult the material safety data sheet (MSDS) for detailed safety and handling information. Any potential toxicity would need to be assessed through formal toxicological studies if the compound were to be developed further.
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| References | |
| Additional Infomation |
AKR1C3-IN-9 is a selective inhibitor of aldo-keto reductase 1C3 (AKR1C3) with an IC50 of 8.92 nM. It has a molecular formula of C20H20N2O4 and a molecular weight of 352.38 g/mol. AKR1C3-IN-9 significantly reverses doxorubicin (DOX) resistance in resistant breast cancer cell lines. It shows synergistic inhibition of proliferation in MCF-7 cells and restores sensitivity to DOX in MCF-7/DOX cell lines. AKR1C3 is involved in steroid metabolism and prostaglandin synthesis. The compound is available with a purity of 98%.
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| Molecular Formula |
C20H20N2O4
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|---|---|
| Molecular Weight |
352.383805274963
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| Exact Mass |
352.142
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| CAS # |
2924824-43-9
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| PubChem CID |
166449413
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| Appearance |
White to off-white solid powder
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| LogP |
3.4
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
26
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| Complexity |
461
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC1=C(C(=NO1)C)COC2=CC=CC=C2C(=O)NC3=CC=CC=C3OC
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| InChi Key |
JUPXIAWRJFYWOF-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C20H20N2O4/c1-13-16(14(2)26-22-13)12-25-18-10-6-4-8-15(18)20(23)21-17-9-5-7-11-19(17)24-3/h4-11H,12H2,1-3H3,(H,21,23)
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| Chemical Name |
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(2-methoxyphenyl)benzamide
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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: 83.33 mg/mL (236.48 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (5.90 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 20.8 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: ≥ 2.08 mg/mL (5.90 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.8378 mL | 14.1892 mL | 28.3785 mL | |
| 5 mM | 0.5676 mL | 2.8378 mL | 5.6757 mL | |
| 10 mM | 0.2838 mL | 1.4189 mL | 2.8378 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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