SARS-CoV-2-IN-7 inhibits viral replication with a nanomolar IC50 (844 nM) in SARS-CoV-2-infected Vero E6 cells.

Physicochemical Properties

Molecular Formula	C14H8F3NOSE
Molecular Weight	342.17
Exact Mass	342.972
CAS #	2570461-66-2
PubChem CID	88621277
Appearance	Light yellow to orange solid powder
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	20
Complexity	387
Defined Atom Stereocenter Count	0
SMILES	C1=CC2=C(C=C1)C(N(C1C=CC=C(C(F)(F)F)C=1)[Se]2)=O
InChi Key	AUNYFNONXIUSKI-UHFFFAOYSA-N
InChi Code	InChI=1S/C14H8F3NOSe/c15-14(16,17)9-4-3-5-10(8-9)18-13(19)11-6-1-2-7-12(11)20-18/h1-8H
Chemical Name	2-[3-(trifluoromethyl)phenyl]-1,2-benzoselenazol-3-one
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

References

[1]. Discovery and Mechanism of SARS-CoV-2 Main Protease Inhibitors. J Med Chem. 2021 Sep 27:acs.jmedchem.1c00566.

Solubility Data

Solubility (In Vitro)

DMSO : 250 mg/mL (730.63 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (6.08 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	2.9225 mL	14.6126 mL	29.2252 mL
	5 mM	0.5845 mL	2.9225 mL	5.8450 mL
	10 mM	0.2923 mL	1.4613 mL	2.9225 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.