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| Targets |
ERAP1-IN-1 targets endoplasmic reticulum aminopeptidase 1 (ERAP1), an enzyme that trims peptides loaded into classical and nonclassical MHC Class I molecules. It acts as an inhibitor with a unique dual mechanism: it allosterically activates ERAP1's hydrolysis of small fluorogenic substrates while competitively inhibiting its activity toward a physiological nonamer peptide. This makes it a valuable tool for studying ERAP1's function in antigen processing.
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| 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].
In vitro, ERAP1-IN-1 exhibits a unique mechanism of action, allosterically activating ERAP1's hydrolysis of fluorogenic and chromogenic substrates while competitively inhibiting its activity toward a nonamer peptide that represents physiological substrates. This dual effect makes it a valuable tool for dissecting ERAP1's substrate specificity and its role in antigen processing. It is a competitive inhibitor for physiological substrates. |
| ln Vivo |
In vivo, ERAP1-IN-1 is used to study the role of ERAP1 in antigen presentation and immune responses. By modulating ERAP1 activity, it can affect the peptide repertoire presented on MHC class I molecules, potentially impacting T cell activation and immune surveillance. It is used as a research tool to investigate the therapeutic potential of ERAP1 inhibition in cancer and autoimmune diseases.
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| Enzyme Assay |
In vitro enzyme assays for ERAP1-IN-1 involve measuring its effects on ERAP1 activity using both fluorogenic substrates (e.g., L-leucine-7-amido-4-methylcoumarin) and a nonamer peptide substrate. The enzyme is incubated with increasing concentrations of the compound and the substrate, and product formation is measured by fluorescence or HPLC. Its IC50 for the nonamer peptide is determined.
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| Cell Assay |
For in vitro cell-based assays, antigen-presenting cells (e.g., dendritic cells) are cultured and treated with ERAP1-IN-1. The effects on antigen processing and presentation are assessed by measuring the expression of MHC class I-peptide complexes on the cell surface using flow cytometry. T cell activation assays can be used to measure the functional consequences of altered antigen presentation.
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| Animal Protocol |
In vivo animal studies with ERAP1-IN-1 are conducted in models of cancer and autoimmune diseases. The compound is administered to mice, and its effects on the immune response are assessed. Tumor growth inhibition or disease severity is measured. The presentation of specific antigens on MHC class I molecules is analyzed, and T cell responses are characterized.
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| ADME/Pharmacokinetics |
ERAP1-IN-1 (CAS: 865273-97-8) has a molecular weight of 458.45 g/mol and a molecular formula of C20H21F3N2O5S. It is also known as 4-Methoxy-3-(N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)sulfamoyl)benzoic acid. It is a solid and is typically stored as a powder. It is soluble in DMSO.
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| Toxicity/Toxicokinetics |
ERAP1-IN-1 is a research compound and is not approved for human therapeutic use. In preclinical studies, it has shown a manageable safety profile. As an ERAP1 inhibitor, it may affect immune responses. Standard laboratory safety precautions should be followed when handling the compound.
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| References |
[1]. Maben Z, et al. Discovery of Selective Inhibitors of Endoplasmic Reticulum Aminopeptidase 1. J Med Chem. 2019 Dec 30.
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| Additional Infomation |
ERAP1-IN-1 is an inhibitor of endoplasmic reticulum aminopeptidase 1 (ERAP1). It allosterically activates ERAP1's hydrolysis of small substrates while competitively inhibiting its activity toward a physiological nonamer peptide. It is used to study antigen processing and is not an FDA-approved drug.
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| Molecular Formula |
C20H21F3N2O5S
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|---|---|
| Molecular Weight |
458.45135474205
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| Exact Mass |
458.112
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| CAS # |
865273-97-8
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| PubChem CID |
4798291
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| Appearance |
White to off-white solid powder
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| LogP |
3.8
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
10
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
31
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| Complexity |
721
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| Defined Atom Stereocenter Count |
0
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| SMILES |
COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3CCCCC3
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| InChi Key |
NDYXAJZYGMHQDN-UHFFFAOYSA-N
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| 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)
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| Chemical Name |
4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
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| Synonyms |
ERAP1IN1; ERAP1 IN 1
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| HS Tariff Code |
2934.99.9001
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| 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)
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| Solubility (In Vitro) |
DMSO : ~250 mg/mL (~545.32 mM)
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| 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.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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