AKR1C3-IN-4 is a potent and specific aldehyde-keto reductase 1C3 (AKR1C3) inhibitor (antagonist) with IC50 of 0.56 μM. AKR1C3-IN-4 may be utilized in castration-resistant prostate cancer (CRPC) research.

Physicochemical Properties

Molecular Formula	C14H10F3NO2
Molecular Weight	281.23
Exact Mass	281.066
CAS #	1284180-11-5
PubChem CID	51346826
Appearance	White to yellow solid powder
Density	1.395±0.06 g/cm3(Predicted)
Boiling Point	402.8±45.0 °C(Predicted)
LogP	4.22
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	20
Complexity	338
Defined Atom Stereocenter Count	0
InChi Key	MDZIRNPRVJEHHX-UHFFFAOYSA-N
InChi Code	InChI=1S/C14H10F3NO2/c15-14(16,17)10-4-6-11(7-5-10)18-12-3-1-2-9(8-12)13(19)20/h1-8,18H,(H,19,20)
Chemical Name	3-[4-(trifluoromethyl)anilino]benzoic acid
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 Note: This product requires protection from light (avoid light exposure) during transportation and storage.
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: 0.56 μM (AKR1C3) and 15.1 μM (AKR1C2)[1]
ln Vitro	AKR1C3-IN-4's IC50 against AKR1C2 is 15.1 μM [1].
References	[1]. Development of potent and selective inhibitors of aldo-keto reductase 1C3 (type 5 17β-hydroxysteroid dehydrogenase) based on N-phenyl-aminobenzoates and their structure-activity relationships. J Med Chem. 2012 Mar 8;55(5):2311-23.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (355.58 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (8.89 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 25.0 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: ≥ 2.5 mg/mL (8.89 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 25.0 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: ≥ 2.5 mg/mL (8.89 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 25.0 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	3.5558 mL	17.7790 mL	35.5581 mL
	5 mM	0.7112 mL	3.5558 mL	7.1116 mL
	10 mM	0.3556 mL	1.7779 mL	3.5558 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.