| Size | Price | Stock | Qty |
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| 10mg |
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| Targets |
hydroxysteroid 17ß-dehydrogenase 13 (HSD17B13)[1]
The primary target of BI-3231 is hydroxysteroid 17β-dehydrogenase 13 (HSD17B13), a lipid droplet-associated enzyme that is predominantly expressed in the liver. BI-3231 is a potent and selective inhibitor of HSD17B13, with an IC50 of 1 nM and a Ki of 0.7 nM in enzymatic assays against human HSD17B13. Against mouse HSD17B13, the compound shows an IC50 of 13 nM. The compound has the potential to treat NASH and other liver diseases. |
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| ln Vitro |
In liver microsomes, BI 3231 demonstrates excellent metabolic stability, but in hepatocytes, it demonstrates moderate metabolic stability [1].
In vitro, BI-3231 potently inhibits HSD17B13 enzymatic activity. In enzymatic assays, the compound exhibits an IC50 of 1 nM against human HSD17B13 (hHSD17B13) and a Ki of 0.7 nM. Against mouse HSD17B13 (mHSD17B13), the IC50 is 13 nM. The compound is soluble in DMSO at 76 mg/mL (199.8 mM) and can be formulated for in vitro studies. These data demonstrate that BI-3231 is a highly potent and selective inhibitor with potential for studying HSD17B13 biology. |
| ln Vivo |
Although BI 3231 is quickly removed from plasma, it continues to expose the liver to a significant degree for up to 48 hours [1].
In vivo, BI-3231 is expected to inhibit HSD17B13 activity in the liver, which may reduce liver injury, inflammation, and fibrosis in models of NASH and other liver diseases. The compound has the potential to be investigated in non-alcoholic steatohepatitis (NASH) and other liver diseases. In vivo formulations have been validated for oral administration using CMC-Na suspension (≥5 mg/mL) and for injection using 5% DMSO, 40% PEG300, 5% Tween 80, and 50% ddH2O. |
| Enzyme Assay |
The in vitro enzyme assay for BI-3231 involves measuring the inhibition of HSD17B13 enzymatic activity using recombinant human or mouse HSD17B13. The assay is performed in a suitable buffer system with appropriate substrates and cofactors. Test compounds are incubated with the enzyme at various concentrations, and the reaction is monitored by measuring the conversion of substrate to product using chromatographic or radiometric methods. IC50 and Ki values are calculated by fitting dose-response curves to the inhibition data.
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| Cell Assay |
Cellular assays for BI-3231 typically use hepatocyte cell lines or primary hepatocytes that express HSD17B13. Cells are treated with the test compound at various concentrations, and the inhibition of HSD17B13 activity is measured by assessing the conversion of its substrates or by quantifying downstream metabolites. Cellular effects such as lipid accumulation, inflammation, and cell viability may also be assessed to evaluate the functional consequences of HSD17B13 inhibition.
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| Animal Protocol |
In vivo animal studies for BI-3231 typically involve oral administration of the compound to rodent models of liver disease, such as diet-induced NASH models or genetically modified mice. The compound can be formulated as a homogeneous suspension in CMC-Na at ≥5 mg/mL for oral gavage. Following treatment, liver tissue and blood samples are collected to assess histological changes, liver enzyme levels, inflammatory markers, and fibrosis. The efficacy of BI-3231 in reducing liver injury and disease progression is evaluated.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of BI-3231 would depend on its formulation and route of administration. The compound is soluble in DMSO at 76 mg/mL and can be formulated for oral administration in CMC-Na suspension (≥5 mg/mL) or for injection using 5% DMSO, 40% PEG300, 5% Tween 80, and 50% ddH2O. Detailed PK parameters such as half-life, bioavailability, and tissue distribution are not available in the public domain.
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| Toxicity/Toxicokinetics |
There is no specific toxicity data reported for BI-3231 in the available literature. As a research chemical, the compound is intended for laboratory use only and should be handled with standard safety precautions. Toxicity studies would be required if the compound were to be developed further for therapeutic applications. The compound is supplied with a purity of 99.02%.
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| References | |
| Additional Infomation |
BI-3231 is a potent and selective HSD17B13 inhibitor with an IC50 of 1 nM (human) and 13 nM (mouse), and a Ki of 0.7 nM. The compound has the potential for research on NASH and other liver diseases. BI-3231 has a molecular weight of 380.37 and is soluble in DMSO (76 mg/mL) but insoluble in water and ethanol. The compound is supplied with a purity of 99.02% and is cited in Nature Medicine for its top-tier quality.
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| Molecular Formula |
C16H14F2N4O3S
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|---|---|
| Molecular Weight |
380.369168758392
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| Exact Mass |
380.075
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| CAS # |
2894848-07-6
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| PubChem CID |
167312378
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| Appearance |
White to off-white solid powder
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| LogP |
1.6
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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 |
4
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| Heavy Atom Count |
26
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| Complexity |
608
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1(=O)N(CC2=NN=C(C3=CC=C(F)C(O)=C3F)S2)C=C(C)C(=O)N1CC
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| InChi Key |
XKDHFIPNTTUSIA-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3
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| Chemical Name |
1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione
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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: 125 mg/mL (328.63 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (5.47 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 (5.47 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 20.8 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: ≥ 2.08 mg/mL (5.47 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 | 2.6290 mL | 13.1451 mL | 26.2902 mL | |
| 5 mM | 0.5258 mL | 2.6290 mL | 5.2580 mL | |
| 10 mM | 0.2629 mL | 1.3145 mL | 2.6290 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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