| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| 5mg |
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| 10mg |
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| Other Sizes |
| Targets |
Farnesoid X receptor (FXR).
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|---|---|
| ln Vitro |
FXR agonist 5 (compound 1) is a potent FXR agonist that exhibits significant anti-inflammatory properties. It activates FXR to modulate gene expression involved in bile acid synthesis, lipid metabolism, and glucose homeostasis. By activating FXR, it decreases serum C4 levels (a marker of bile acid synthesis) and increases FGF19 levels.
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| Enzyme Assay |
The FXR agonist activity is typically assessed using a cell-based luciferase reporter gene assay. HEK293 or HepG2 cells are transfected with an FXR expression vector and a luciferase reporter gene containing an FXR response element (FXRE). Cells are treated with increasing concentrations of FXR agonist 5 for 16-24 hours, followed by measurement of luciferase activity. EC50 values are calculated from dose-response curves.
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| Cell Assay |
A human hepatocyte cell line (e.g., HepG2 or primary human hepatocytes) is used to assess functional FXR activation. Cells are treated with FXR agonist 5 for 24-48 hours. RNA is extracted, and the expression of FXR target genes (e.g., SHP, BSEP, CYP7A1) is measured by quantitative real-time PCR (qRT-PCR). Changes in bile acid levels in the culture medium can also be measured by LC-MS.
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| Animal Protocol |
In vivo activity is studied in rodent models or in clinical studies. Oral administration of FXR agonist 5 (e.g., 3 mg/kg or 6 mg/kg) in animal models or human subjects increases serum FGF-19 levels (a marker of FXR activation) and decreases serum C4 levels (a marker of bile acid synthesis). These changes correlate with improvements in symptoms of bile acid malabsorption (BAM).
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| ADME/Pharmacokinetics |
Detailed pharmacokinetic data are not publicly available for this specific compound. As an investigational compound, its oral bioavailability, half-life, and metabolic stability would be characterized in standard PK studies using rodents or dogs. It is likely to be metabolized by CYP3A4 in the liver.
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| Toxicity/Toxicokinetics |
No detailed toxicology data are available for this research compound. As an FXR agonist, potential toxicities include pruritus (itching), dyslipidemia (elevated LDL cholesterol), and potential hepatotoxicity with long-term use, which are class-related adverse effects observed with other FXR agonists.
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| References | |
| Additional Infomation |
FXR agonist 5 is a research chemical, not an approved drug. It is used as a tool compound to study the role of FXR in metabolic disorders characterized by inflammation, such as NASH, primary biliary cholangitis (PBC), and bile acid malabsorption (BAM). It has shown in vivo activity in modulating FXR-mediated pathways in preclinical and potentially early clinical models, supporting its utility in drug discovery for metabolic liver diseases.
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| Molecular Formula |
C40H53N5O5
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|---|---|
| Molecular Weight |
683.879330396652
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| Exact Mass |
683.404
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| CAS # |
2414008-05-0
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| PubChem CID |
146457449
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| Appearance |
White to off-white solid powder
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| LogP |
6.1
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
10
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| Heavy Atom Count |
50
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| Complexity |
1170
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC1=C(C=CC(=C1)C23CCC(CC2)(CC3)CN(C4=NC=CC(=C4)C5=CN(N=C5)C(C)(C)C)C(=O)C6CCC(CC6)OC(=O)N7CC(C7)O)OC
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| InChi Key |
OITRYZXBYGLFIH-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C40H53N5O5/c1-27-20-31(8-11-34(27)49-5)40-16-13-39(14-17-40,15-18-40)26-44(35-21-29(12-19-41-35)30-22-42-45(23-30)38(2,3)4)36(47)28-6-9-33(10-7-28)50-37(48)43-24-32(46)25-43/h8,11-12,19-23,28,32-33,46H,6-7,9-10,13-18,24-26H2,1-5H3
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| Chemical Name |
[4-[[4-(1-tert-butylpyrazol-4-yl)pyridin-2-yl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
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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 (182.78 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.04 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. Solubility in Formulation 2: ≥ 2.08 mg/mL (3.04 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 | 1.4622 mL | 7.3112 mL | 14.6224 mL | |
| 5 mM | 0.2924 mL | 1.4622 mL | 2.9245 mL | |
| 10 mM | 0.1462 mL | 0.7311 mL | 1.4622 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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