AEM1 is an Nrf2 inhibitor. AEM1 reduces the expression of Nrf2-dependent genes in A549 cells and suppresses the growth of A549 cells in vitro & in vivo.

Physicochemical Properties

Molecular Formula	C20H14FN3O2S
Molecular Weight	379.407466411591
Exact Mass	379.079
Elemental Analysis	C, 63.31; H, 3.72; F, 5.01; N, 11.08; O, 8.43; S, 8.45
CAS #	1030123-90-0
PubChem CID	9196193
Appearance	White to off-white solid powder
Density	1.5±0.1 g/cm3
Boiling Point	582.1±50.0 °C at 760 mmHg
Flash Point	305.9±30.1 °C
Vapour Pressure	0.0±1.6 mmHg at 25°C
Index of Refraction	1.726
LogP	5.06
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	27
Complexity	508
Defined Atom Stereocenter Count	0
SMILES	S1C=C(C2C=CC(=CC=2)F)C2C1=NC=NC=2NCC1=CC=C2C(=C1)OCO2
InChi Key	QGYLTGSHWIGJJD-UHFFFAOYSA-N
InChi Code	InChI=1S/C20H14FN3O2S/c21-14-4-2-13(3-5-14)15-9-27-20-18(15)19(23-10-24-20)22-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,9-10H,8,11H2,(H,22,23,24)
Chemical Name	N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
Synonyms	AEM1; AEM-1; AEM 1;
HS Tariff Code	2934.99.03.00
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]. Oncogene-induced Nrf2 transcription promotes ROS detoxification and tumorigenesis. Nature. 2011 Jul 6;475(7354):106-9. [2]. Bollong MJ, Yun H, Sherwood L, Woods AK, Lairson LL, Schultz PG. A Small Molecule Inhibits Deregulated NRF2 Transcriptional Activity in Cancer. ACS Chem Biol. 2015 Oct 16;10(10):2193-8.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~263.57 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.59 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 (6.59 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. 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 (6.59 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	2.6357 mL	13.1784 mL	26.3567 mL
	5 mM	0.5271 mL	2.6357 mL	5.2713 mL
	10 mM	0.2636 mL	1.3178 mL	2.6357 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.