BI 3231 is a potent and specific inhibitor of hydroxysteroid 17ß-dehydrogenase 13 HSD17B13 with IC50s of 1 and 13 nM for hHSD17B13 and mHSD17B13, respectively. BI 3231 may be used for studying non-alcoholic steatohepatitis (NASH) and other liver diseases.

Physicochemical Properties

Molecular Formula	C16H14F2N4O3S
Molecular Weight	380.369168758392
Exact Mass	380.075
CAS #	2894848-07-6
PubChem CID	167312378
Appearance	White to off-white solid powder
LogP	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	26
Complexity	608
Defined Atom Stereocenter Count	0
SMILES	C1(=O)N(CC2=NN=C(C3=CC=C(F)C(O)=C3F)S2)C=C(C)C(=O)N1CC
InChi Key	XKDHFIPNTTUSIA-UHFFFAOYSA-N
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
Chemical Name	1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione
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

Targets	hydroxysteroid 17ß-dehydrogenase 13 (HSD17B13)[1]
ln Vitro	In liver microsomes, BI 3231 demonstrates excellent metabolic stability, but in hepatocytes, it demonstrates moderate metabolic stability [1].
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].
References	[1]. Discovery of a Novel Potent and Selective HSD17B13 Inhibitor, BI-3231, a Well-Characterized Chemical Probe Available for Open Science. J Med Chem. 2023 Feb 2.

Solubility Data

Solubility (In Vitro)

DMSO: 125 mg/mL (328.63 mM)

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. 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. 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	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.