PLpro inhibitor is a papin-like protease (PLpro) inhibitor (antagonist) with IC50 of 2.6 µM. PLpro inhibitor also inhibits SARS-CoV-2 PLpro with IC50 of 5.0 µM and EC50 of 21.0 µM.

Physicochemical Properties

Molecular Formula	C22H22N2O2
Molecular Weight	346.42228
Exact Mass	346.168
Elemental Analysis	C, 76.28; H, 6.40; N, 8.09; O, 9.24
CAS #	1093070-14-4
PubChem CID	44235889
Appearance	White to off-white solid powder
LogP	5.303
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	26
Complexity	506
Defined Atom Stereocenter Count	1
SMILES	O=C(C1=CC(NC(C)=O)=CC=C1C)N[C@H](C)C2=C(C=CC=C3)C3=CC=C2
InChi Key	KGPYBLOBHQLIET-OAHLLOKOSA-N
InChi Code	InChI=1S/C22H22N2O2/c1-14-11-12-18(24-16(3)25)13-21(14)22(26)23-15(2)19-10-6-8-17-7-4-5-9-20(17)19/h4-13,15H,1-3H3,(H,23,26)(H,24,25)/t15-/m1/s1
Chemical Name	(R)-5-acetamido-2-methyl-N-(1-(naphthalen-1-yl)ethyl)benzamide
Synonyms	PLpro inhibitor, KOM70144; KOM-70144; KOM 70144;
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

Targets	(Papain-like protease (PLpro)(IC50 = 2.6 µM);SARS-CoV-2 PLpro(IC50 = 5.0 µM);SARS-CoV-2 PLpro(EC50= 21.0 µM)
ln Vitro	Strongly inhibiting the papain-like protease (PLpro) produced by the coronavirus that causes severe acute respiratory syndrome (SARS-CoV) is PLpro inhibitor. The IC50 value of PLpro inhibitor was determined to be 2.6 μM. With EC50 values of 13.1 μM, the PLpro inhibitor exhibits strong antiviral activity and is safe at the highest tested concentration. Notably, the in vitro inhibition of PLpro correlates with increasing antiviral potency, indicating that the compounds act directly on the enzyme in cells[1][2].
References	[1]. A noncovalent class of papain-like protease/deubiquitinase inhibitors blocks SARS virus replication. Proc Natl Acad Sci U S A, 2008. 105(42): p. 16119-24. [2]. Characterization and Noncovalent Inhibition of the Deubiquitinase and deISGylase Activity of SARS-CoV-2 Papain-Like Protease. ACS Infect Dis. 2020 May 19.
Additional Infomation	KOM70144 is a benzamide that is GRL-0617 in which one of the hydrogen's of the primary amino group is replaced by an acetyl group. It an inhibitor of SARS-CoV and SARS-CoV-2 papain-like protease (PLpro) with an IC50 of 2.6 muM and 5.0 muM, respectively. It also inhibits SARS-CoV and SARS-CoV-2 infection of Vero E6 cells in vitro (EC50 values are 13.1 and 21 muM, respectively). It has a role as a protease inhibitor and an anticoronaviral agent. It is a member of naphthalenes, a member of benzamides, a secondary carboxamide and a member of acetamides. It is functionally related to a GRL-0617.

Solubility Data

Solubility (In Vitro)

DMSO : 69~100 mg/mL ( 199.18~288.67 mM ) Ethanol : ~35 mg/mL

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (7.22 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 (7.22 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	2.8867 mL	14.4333 mL	28.8667 mL
	5 mM	0.5773 mL	2.8867 mL	5.7733 mL
	10 mM	0.2887 mL	1.4433 mL	2.8867 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.