ERAP2-IN-1 (compound 61) is a noncompetitive ERAP2 inhibitor. ERAP2-IN-1 specifically inhibits the ERAP2 peptide hydrolysis activity. The inhibitory activity against Arg-AMC hydrolysis is IC50 = 27 μM, and the hydrolysis activity against model peptide is IC50 = 44 μM.

Physicochemical Properties

Molecular Formula	C20H21F3N2O5S
Molecular Weight	458.45135474205
Exact Mass	458.112
CAS #	2420551-38-6
PubChem CID	85470736
Appearance	White to off-white solid powder
LogP	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Heavy Atom Count	31
Complexity	721
Defined Atom Stereocenter Count	0
InChi Key	BGLAMEXMBJAJBI-UHFFFAOYSA-N
InChi Code	InChI=1S/C20H21F3N2O5S/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-7-6-14(20(21,22)23)12-16(15)25-9-3-2-4-10-25/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27)
Chemical Name	4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
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]. Phenylsulfamoyl Benzoic Acid Inhibitor of ERAP2 with a Novel Mode of Inhibition. ACS Chem Biol. 2022 Jun 29.

Solubility Data

Solubility (In Vitro)

DMSO : ~250 mg/mL (~545.32 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.54 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 20.8 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: ≥ 2.08 mg/mL (4.54 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	2.1813 mL	10.9063 mL	21.8126 mL
	5 mM	0.4363 mL	2.1813 mL	4.3625 mL
	10 mM	0.2181 mL	1.0906 mL	2.1813 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.