ERAP1-in-1 is an endoplasmic reticulum aminopeptidase 1 (ERAP1) inhibitor that competitively inhibits the action of ERAP1 on the representative biological substrate nonamer peptide.

Physicochemical Properties

Molecular Formula	C20H21F3N2O5S
Molecular Weight	458.45135474205
Exact Mass	458.112
CAS #	865273-97-8
PubChem CID	4798291
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	NDYXAJZYGMHQDN-UHFFFAOYSA-N
InChi Code	InChI=1S/C20H21F3N2O5S/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-12-14(20(21,22)23)6-7-16(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-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
Synonyms	ERAP1IN1; ERAP1 IN 1
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

ln Vitro	ERAP1-IN-1 (Compound 3) allosterically activates ERAP1 on chromogenic inhibitory substrates and fluorophores [1]. In ambient cells, ERAP1 oscillation is inhibited by ERAP1-IN-1 (50 μM) [1]. 1].
References	[1]. Maben Z, et al. Discovery of Selective Inhibitors of Endoplasmic Reticulum Aminopeptidase 1. J Med Chem. 2019 Dec 30.

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 + 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.