ML2006a4 is an orally active SARS-CoV-2 major protease (Mpro) inhibitor with nanomolar IC50. ML2006a4 has cell permeability and antiviral activity, inhibiting SARS-CoV-2 replication at nanomolar levels in Huh7.5.1-ACE2-TMPRSS2 (Huh7.5.1++) cells.

Physicochemical Properties

Molecular Formula	C30H44F3N5O6
Molecular Weight	627.70
CAS #	2943213-62-3
SMILES	C([C@H]1N(C[C@]2([H])C([C@@]21[H])(C)C)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)(=O)N[C@H](C(=O)C(N1CC(C1)(C)C)=O)C[C@@H]1CCCNC1=O
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	ML2006a4 (0-10 μM) exhibits antiviral activity in Huh7.5.1++ and A549-ACE2 (A549+) cells with EC50 values of 100 and 120 nM, respectively[1].
ln Vivo	The pharmacokinetic curve of ML2006a4 (20 mg/kg, intravenous injection) showed that the plasma clearance rate Cpl of ML2006a4 was 39 mL/min/kg, the steady-state distribution volume Vss was 0.66 L/kg, and the oral bioavailability was 27% (40 mg/kg, oral)[1]. ML2006a4 (40 mg/kg, oral, twice a day for 4 days) can improve SARS-CoV-2 infection, showing viral inhibition and lung protection effects in BALB/c mice, without obvious toxicity[1].
Animal Protocol	Animal/Disease Models: SARS-CoV-2 MA10 infected BALB/c mice[1] Doses: 40 mg/kg Route of Administration: p.o., twice a day for 4 days Experimental Results: Reduced inflammation and respioratory epithelial injury, improved epithelial regeneration and the survival rates with minimal weight loss.
References	[1]. An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med. 2024 Mar 13;16(738):eadi0979.

Solubility Data

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.5931 mL	7.9656 mL	15.9312 mL
	5 mM	0.3186 mL	1.5931 mL	3.1862 mL
	10 mM	0.1593 mL	0.7966 mL	1.5931 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.