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| Targets |
ERRα
DS45500853 targets estrogen-related receptor alpha (ERRα), functioning as a novel ERRα agonist. It directly binds to the ERRα ligand-binding domain (LBD), promoting the recruitment of the PGC-1α coactivating peptide. The compound inhibits the binding between RIP140 corepressor peptide and ERRα LBD with an IC₅₀ of 0.80 μM. Importantly, DS45500853 does not activate PPARγ, demonstrating selectivity for ERRα over this related nuclear receptor. ERRα is a nuclear receptor involved in energy metabolism, mitochondrial biogenesis, and metabolic regulation, making it a relevant target for metabolic disorder research. |
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| ln Vitro |
DS45500853 (compound 5c; 0.002, 0.006, 0.017, 0.051, 0.015, 0.046, 1.4, 4.2, 12.5 μg/mL; 18 h) increases the transcriptional activity of full-length ERRα in MG63 cells with an EC50 of 5.4 μM[1] . DS45500853 interacts in the ligand-binding pocket (LBP) of the ERRα LBD as inverse agonist II[1].
In vitro, DS45500853 demonstrates potent ERRα agonist activity. It inhibits the binding between RIP140 corepressor peptide (10 nM) and GST-ERRα LBD (1.2 μM) with an IC₅₀ of 0.80 μM. The compound promotes the recruitment of PGC-1α coactivating peptide by directly binding to ERRα. It shows no activation of PPARγ, demonstrating selectivity for ERRα. This selective ERRα agonism makes DS45500853 a valuable tool for studying ERRα-mediated metabolic pathways and for developing therapeutic strategies for metabolic disorders including type 2 diabetes mellitus. |
| ln Vivo |
Specific in vivo activity data for DS45500853 are not extensively documented in the publicly available literature. As an ERRα agonist, the compound has potential applications in the research of metabolic disorders, including type 2 diabetes mellitus (T2DM). ERRα is known to play a role in energy metabolism, mitochondrial biogenesis, and metabolic regulation. The compound's selective ERRα agonism suggests it could be investigated in animal models of metabolic disease to evaluate its effects on glucose homeostasis, insulin sensitivity, and lipid metabolism. Further in vivo studies are needed to fully characterize its therapeutic potential.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for DS45500853 typically involve competitive binding experiments using ERRα ligand-binding domain (LBD) and RIP140 corepressor peptide. The assay measures the compound's ability to inhibit the interaction between RIP140 peptide (10 nM) and GST-ERRα LBD (1.2 μM), with an IC₅₀ of 0.80 μM. Binding affinity can also be assessed using surface plasmon resonance (SPR) or fluorescence polarization assays. The compound's selectivity for ERRα over PPARγ is confirmed through parallel binding assays using PPARγ LBD. Assays are conducted in buffered solutions at physiological pH with appropriate controls.
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| Cell Assay |
In vitro cell-based assays for DS45500853 typically utilize cell lines expressing ERRα and containing reporter genes with ERRα response elements to assess agonist activity. Cells are treated with varying concentrations of the compound for 24-48 hours, followed by luciferase reporter assays to measure transcriptional activity. PGC-1α coactivator recruitment can be assessed using mammalian two-hybrid assays or co-immunoprecipitation studies. Selectivity for ERRα over PPARγ is confirmed using parallel assays with PPARγ response elements. Standard cell culture conditions (37°C, 5% CO₂) with appropriate media are employed. Dose-response curves are generated to determine EC₅₀ values.
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| Animal Protocol |
In vivo animal studies with DS45500853 would typically involve administration of the compound to rodent models of metabolic disorders such as type 2 diabetes mellitus (T2DM). Potential study designs include diet-induced obesity models, streptozotocin-induced diabetes models, or genetic models of metabolic disease. Typical endpoints would include measurements of blood glucose, insulin levels, glucose tolerance, insulin sensitivity, and lipid profiles. The compound's effects on energy expenditure and mitochondrial function could also be evaluated. All procedures must comply with institutional animal care and use guidelines. Detailed published in vivo protocols are not currently available.
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| ADME/Pharmacokinetics |
Specific pharmacokinetic data for DS45500853 are not extensively documented in the publicly available literature. The compound has a molecular weight of 284.35 g/mol and a molecular formula of C₁₈H₂₀O₃. It is available as a 10 mM solution in DMSO. The compound is typically stored at -20°C. As a small molecule with favorable physicochemical properties, it may have reasonable oral bioavailability, though detailed PK parameters have not been published. Further studies are needed to characterize its absorption, distribution, metabolism, and excretion profile. Standard laboratory practices should be followed for storage and handling.
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| Toxicity/Toxicokinetics |
DS45500853 is intended for research use only and is not approved for human therapeutic applications. As a research chemical, comprehensive toxicological data are not available in the publicly accessible literature. Standard safety precautions should be observed when handling this compound, including the use of appropriate personal protective equipment. As with all research chemicals, comprehensive toxicological profiling would be required before any consideration for clinical development. The compound should be handled in well-ventilated areas with proper waste disposal procedures.
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| References | |
| Additional Infomation |
DS45500853 (CAS#: 2735803-28-6) has a molecular formula of C₁₈H₂₀O₃ and a molecular weight of 284.35 g/mol. It is a novel ERRα agonist that does not activate PPARγ. The compound inhibits RIP140 corepressor peptide binding to ERRα LBD with an IC₅₀ of 0.80 μM. It promotes PGC-1α coactivator recruitment by directly binding to ERRα. DS45500853 can be used for research of metabolic disorders including type 2 diabetes mellitus. This compound is not a drug and has not undergone clinical trials.
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| Molecular Formula |
C18H20O3
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| Molecular Weight |
284.35
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| Exact Mass |
284.141
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| CAS # |
2735803-28-6
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| PubChem CID |
155926635
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| Appearance |
Light yellow to yellow solid powder
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| LogP |
4.5
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
21
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| Complexity |
350
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C(=O)(C1=CC=C(OC2=CC=C(O)C(C(C)(C)C)=C2)C=C1)C
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| InChi Key |
WSVZSZVSZTYTCC-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C18H20O3/c1-12(19)13-5-7-14(8-6-13)21-15-9-10-17(20)16(11-15)18(2,3)4/h5-11,20H,1-4H3
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| Chemical Name |
1-[4-(3-tert-butyl-4-hydroxyphenoxy)phenyl]ethanone
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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: 50 mg/mL (175.84 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 0.5 mg/mL (1.76 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 5.0 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: ≥ 0.5 mg/mL (1.76 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 5.0 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: ≥ 0.5 mg/mL (1.76 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 | 3.5168 mL | 17.5840 mL | 35.1679 mL | |
| 5 mM | 0.7034 mL | 3.5168 mL | 7.0336 mL | |
| 10 mM | 0.3517 mL | 1.7584 mL | 3.5168 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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