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| Targets |
HSD17B13-IN-8 targets 17β-hydroxysteroid dehydrogenase 13 (HSD17B13), an enzyme involved in lipid metabolism. The compound exhibits IC50 values of <0.1 μM for estradiol and <1 μM for LTB3. HSD17B13 has been implicated in the pathogenesis of nonalcoholic fatty liver disease (NAFLD), making it a potential therapeutic target. The inhibitor is used to study the role of HSD17B13 in hepatic lipid metabolism and liver disease.
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| ln Vitro |
In vitro studies demonstrate that HSD17B13-IN-8 is a potent inhibitor of 17β-hydroxysteroid dehydrogenase 13 (HSD17B13) with IC50 values of <0.1 μM for estradiol and <1 μM for LTB3. These values indicate high potency against the enzyme's activity toward its physiological substrates. The compound's inhibitory activity is measured using enzyme activity assays with purified HSD17B13 and appropriate substrates. It is used in research on nonalcoholic fatty liver disease (NAFLD) to investigate the enzyme's role in disease pathogenesis.
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| ln Vivo |
In vivo activity of HSD17B13-IN-8 is inferred from its use in NAFLD research. As an inhibitor of HSD17B13, it is expected to modulate lipid metabolism in the liver. The compound has been evaluated in animal models of NAFLD to assess its efficacy in reducing hepatic steatosis and inflammation. Detailed in vivo efficacy data, including specific animal model results and dosing regimens, are not extensively documented in the available literature. The compound is intended for research use only.
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| Enzyme Assay |
The in vitro enzyme/receptor binding assay for HSD17B13-IN-8 involves measuring its inhibitory activity against 17β-hydroxysteroid dehydrogenase 13 (HSD17B13). The assay typically uses purified recombinant enzyme incubated with the compound at varying concentrations and appropriate substrates (estradiol or LTB3). Enzyme activity is measured by quantifying the conversion of substrate to product using methods such as HPLC, mass spectrometry, or radiometric detection. IC50 values are determined by plotting percentage inhibition against compound concentration.
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| Cell Assay |
In vitro cell-based assays for HSD17B13-IN-8 are conducted using hepatocyte cell lines to evaluate the compound's effects on lipid metabolism and HSD17B13 activity. Cells are treated with the compound at various concentrations, and enzyme activity is measured by quantifying substrate conversion. Lipid accumulation is assessed by Oil Red O staining or biochemical measurement of triglyceride content. Gene expression changes related to lipid metabolism are evaluated by qPCR. Cytotoxicity is assessed using standard cell viability assays to determine the therapeutic window.
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| Animal Protocol |
In vivo animal studies for HSD17B13-IN-8 are typically conducted using NAFLD mouse models, such as high-fat diet-fed mice or genetically obese mice. Animals are administered the compound via oral or intraperitoneal routes at various doses, and efficacy is evaluated by measuring liver triglyceride content, serum ALT and AST levels, and histological assessment of hepatic steatosis and inflammation. Pharmacokinetic parameters are determined from plasma samples.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of HSD17B13-IN-8 include solubility in DMSO at 100 mg/mL (232.07 mM). For in vivo formulation, it can be prepared in 10% DMSO + 40% PEG300 + 5% Tween-80 + 45% saline (≥ 2.5 mg/mL, clear solution) or 10% DMSO + 90% corn oil (≥ 2.5 mg/mL, clear solution). Storage recommendations include powder at -20°C for 3 years and in solvent at -80°C for 6 months or -20°C for 1 month. Detailed pharmacokinetic parameters are not extensively documented.
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| Toxicity/Toxicokinetics |
Toxicity information for HSD17B13-IN-8 is limited in the available literature. Standard safety precautions for handling research chemicals should be followed. The compound is designated for research use only and has not been fully validated for medical applications. Cytotoxicity should be evaluated in cell-based assays to determine the therapeutic window. No detailed acute or chronic toxicity data are available from the search results.
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| References | |
| Additional Infomation |
HSD17B13-IN-8 is a 17β-hydroxysteroid dehydrogenase 13 (HSD17B13) inhibitor with IC50 values of <0.1 μM for estradiol and <1 μM for LTB3. It is used in research on nonalcoholic fatty liver disease (NAFLD). The compound has a molecular formula of C21H19ClN2O4S and a molecular weight of 430.9. It is classified as a metabolic enzyme/protease inhibitor targeting the 17β-HSD pathway. It is intended for research use only and has not been fully validated for medical applications.
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| Molecular Formula |
C21H19CLN2O4S
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| Molecular Weight |
430.904563188553
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| Exact Mass |
430.075
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| CAS # |
2758802-02-5
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| PubChem CID |
162685438
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
4.8
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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 |
7
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| Heavy Atom Count |
29
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| Complexity |
567
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| Defined Atom Stereocenter Count |
0
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| SMILES |
COC1=CC=CC=C1CCNC(=O)C2=C(C=CS2)NC(=O)C3=CC(=C(C=C3)O)Cl
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| InChi Key |
OSRFYHIZLRRIKJ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C21H19ClN2O4S/c1-28-18-5-3-2-4-13(18)8-10-23-21(27)19-16(9-11-29-19)24-20(26)14-6-7-17(25)15(22)12-14/h2-7,9,11-12,25H,8,10H2,1H3,(H,23,27)(H,24,26)
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| Chemical Name |
3-[(3-chloro-4-hydroxybenzoyl)amino]-N-[2-(2-methoxyphenyl)ethyl]thiophene-2-carboxamide
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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 (~232.07 mM; with sonication)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.80 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 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 and add it to 400 μL PEG300 and mix well. Then add 50 μL Tween-80 to the above system and mix well. Then continue to add 450 μL of physiological saline to make up 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 (5.80 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 25.0 mg/mL clear DMSO stock solution and add it to 900 μL corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.3207 mL | 11.6036 mL | 23.2072 mL | |
| 5 mM | 0.4641 mL | 2.3207 mL | 4.6414 mL | |
| 10 mM | 0.2321 mL | 1.1604 mL | 2.3207 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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