Nonsteroidal aromatase inhibitor 1 (Compound 13h) is a nonsteroidal aromatase (CYP19A1) inhibitor (IC50=0.09 nM) with potential use in breast cancer research. Nonsteroidal aromatase inhibitor 1 is a click chemical reagent. It has Alkyne groups and could undergo CuAAc (copper-catalyzed azide-alkyne cycloaddition reaction) with compounds bearing Azide groups.

Physicochemical Properties

Molecular Formula	C22H16N4O2
Molecular Weight	368.39
CAS #	3033282-93-5
PubChem CID	164887539
Appearance	White to off-white solid powder
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	28
Complexity	639
Defined Atom Stereocenter Count	0
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

ln Vitro	Excellent aromatase inhibition activity is demonstrated by nonsteroidal aromatase inhibitor 1 (0.001 pM-100 pM; 1 h) treatment[1]. Treatment with nonsteroidal aromatase inhibitor 1 (1 μM; 48 h) does not affect the growth of MCF-10A or MDA-MB-231 [1].
Cell Assay	Cell Viability Assay[1] Cell Types: JEG-3 cells Tested Concentrations: 0.001 pM-100 pM Incubation Duration: 1 hour Experimental Results: demonstrated excellent aromatase inhibition with the IC50 value of 0.09 nM. Cell Cytotoxicity Assay[1] Cell Types: MCF-10A and MDA-MB-231 cells Tested Concentrations: 1 μM Incubation Duration: 48 hour Experimental Results: Suggested possible limited toxicity in normal breast tissue and little off-target effects.
References	[1]. 4th generation nonsteroidal aromatase inhibitors: An iterative SAR-guided design, synthesis, and biological evaluation towards picomolar dual binding inhibitors. Eur J Med Chem. 2022 Jul 6;240:114569.

Solubility Data

Solubility (In Vitro)

May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.79 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 (6.79 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.7145 mL	13.5726 mL	27.1451 mL
	5 mM	0.5429 mL	2.7145 mL	5.4290 mL
	10 mM	0.2715 mL	1.3573 mL	2.7145 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.