FXR agonist 5 (compound 1) is an FXR agonist. FXR agonist 5 may be utilized to study diseases or disorders caused by metabolic inflammation.

Physicochemical Properties

Molecular Formula	C40H53N5O5
Molecular Weight	683.879330396652
Exact Mass	683.404
CAS #	2414008-05-0
PubChem CID	146457449
Appearance	White to off-white solid powder
LogP	6.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Heavy Atom Count	50
Complexity	1170
Defined Atom Stereocenter Count	0
InChi Key	OITRYZXBYGLFIH-UHFFFAOYSA-N
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
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
HS Tariff Code	2934.99.9001
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)

Biological Activity

References

[1]. Farnesoid X receptor (FXR) agonists for the treatment of liver diseases or metabolic inflammation-mediated disorders. World Intellectual Property Organization, WO2021188688 A1. 2021-09-23.

Solubility Data

Solubility (In Vitro)

DMSO: 125 mg/mL (182.78 mM)

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.