XP-59 is a potent SARS-CoV Mpro inhibitor (antagonist) with Ki of 0.1 nM.

Physicochemical Properties

Molecular Formula	C15H14N4O2
Molecular Weight	282.29726266861
Exact Mass	282.11
Elemental Analysis	C, 63.82; H, 5.00; N, 19.85; O, 11.33
CAS #	890402-73-0
PubChem CID	15959236
Appearance	Solid powder
LogP	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	21
Complexity	369
Defined Atom Stereocenter Count	0
InChi Key	UOITWBIZHQLMTH-UHFFFAOYSA-N
InChi Code	InChI=1S/C15H14N4O2/c1-18(2)12-9-7-11(8-10-12)15(20)21-19-14-6-4-3-5-13(14)16-17-19/h3-10H,1-2H3
Chemical Name	1H-benzo[d][1,2,3]triazol-1-yl 4-(dimethylamino)benzoate
Synonyms	XP-59; XP 59; XP59;
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	SARS-CoV M pro(Ki= 0.1 nM)
ln Vitro	Because it is essential to the creation of the viral replicase/transcriptase complex, the SARS-CoV main proteinase (Mpro) is a prime candidate for therapeutic development[1].
References	[1]. A structural view of the inactivation of the SARS coronavirus main proteinase by benzotriazole esters. Chem Biol. 2008 Jun;15(6):597-606.

Solubility Data

Solubility (In Vitro)

DMSO : ~62.5 mg/mL (~221.40 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 6.25 mg/mL (22.14 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 62.5 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: ≥ 6.25 mg/mL (22.14 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 62.5 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: ≥ 6.25 mg/mL (22.14 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 62.5 mg/mL clear DMSO stock solution to 900 μL 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	3.5423 mL	17.7117 mL	35.4233 mL
	5 mM	0.7085 mL	3.5423 mL	7.0847 mL
	10 mM	0.3542 mL	1.7712 mL	3.5423 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.