AKR1C3-IN-9 is a selective inhibitor of aldehyde-keto reductase 1C3 (AKR1C3) with IC50 of 8.92 nM. AKR1C3-IN-9 significantly reverses Doxorubicin (DOX) resistance in drug-resistant breast cancer cell lines.

Physicochemical Properties

Molecular Formula	C20H20N2O4
Molecular Weight	352.383805274963
Exact Mass	352.142
CAS #	2924824-43-9
PubChem CID	166449413
Appearance	White to off-white solid powder
LogP	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	26
Complexity	461
Defined Atom Stereocenter Count	0
InChi Key	JUPXIAWRJFYWOF-UHFFFAOYSA-N
InChi Code	InChI=1S/C20H20N2O4/c1-13-16(14(2)26-22-13)12-25-18-10-6-4-8-15(18)20(23)21-17-9-5-7-11-19(17)24-3/h4-11H,12H2,1-3H3,(H,21,23)
Chemical Name	2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(2-methoxyphenyl)benzamide
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	IC50: 8.92 nM (AKR1C3)[1]
ln Vitro	Compound 24 (AKR1C3-IN-9) exhibits a mild anti-proliferative activity on three different breast cancer cell lines (MCA-MB-231, MCF-7), with a range of inhibition of 100 μM[1]. In combination with 10-50 μM DOX, AKR1C3-IN-9 (10 μM, 25 μM, 50 μM; 72 h) reduces MCF-7 cell proliferation synergistically [1]. By inhibiting the proliferation and clonal survival of the MCF-7/DOX cell line, AKR1C3-IN-9 (10 μM; 8 d) and 50 μM DOX work together to restore sensitivity to DOX [1].
References	[1]. Development of highly potent and specific AKR1C3 inhibitors to restore the chemosensitivity of drug-resistant breast cancer. Eur J Med Chem. 2022 Dec 13;247:115013.

Solubility Data

Solubility (In Vitro)

DMSO: 83.33 mg/mL (236.48 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (5.90 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 (5.90 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	2.8378 mL	14.1892 mL	28.3785 mL
	5 mM	0.5676 mL	2.8378 mL	5.6757 mL
	10 mM	0.2838 mL	1.4189 mL	2.8378 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.