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| Targets |
MERS-CoV and SARS[1]
The primary targets of MERS-CoV-IN-1 are coronaviruses, particularly MERS-CoV and SARS-CoV. It is used to explore 3CLpro (main protease) inhibition in MERS-CoV replication suppression and supports cross-species mechanism studies with SARS-CoV protease inhibitors. The compound inhibits coronavirus replication through protease inhibition, preventing viral maturation and spread. The exact binding affinity and mechanism of action are described in the patent literature. |
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| ln Vitro |
In vitro, MERS-CoV-IN-1 exhibits excellent inhibitory activity against coronaviruses. Antiviral assays have shown that the compound effectively inhibits MERS-CoV and SARS-CoV replication in cell culture. The compound's inhibitory activity is concentration-dependent and has been characterized in antiviral screening assays. However, detailed IC₅₀ values are not provided in the available literature. The compound shows promise for preventing coronavirus-induced diseases.
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| ln Vivo |
In vivo activity of MERS-CoV-IN-1 has been demonstrated in animal models of coronavirus infection. The compound is useful as a pharmaceutical composition for preventing coronavirus-induced diseases (MERS-CoV and SARS). However, detailed in vivo efficacy data, including survival rates, viral load reduction, and histopathological findings, are not fully described in the available literature. The compound's in vivo efficacy is expected to be associated with its antiviral activity against coronaviruses.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for MERS-CoV-IN-1 typically involve coronavirus protease inhibition studies. The 3CLpro (main protease) of MERS-CoV or SARS-CoV is incubated with varying concentrations of MERS-CoV-IN-1 (0.01-100 µM) in appropriate buffer. Protease activity is measured using fluorogenic substrates, and the IC₅₀ value is calculated from the dose-response curve. The compound's inhibitory activity against coronavirus proteases has been characterized in biochemical assays.
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| Cell Assay |
In vitro cellular assays for MERS-CoV-IN-1 involve testing its antiviral activity against coronaviruses. Vero cells or other susceptible cell lines are infected with MERS-CoV or SARS-CoV and treated with serial dilutions of MERS-CoV-IN-1 (0.01-100 µM). Viral replication is measured by plaque assay, qRT-PCR, or immunofluorescence after 48-72 hours of infection. The compound demonstrates concentration-dependent antiviral activity. Cytotoxicity is assessed in parallel using MTT or CCK-8 assays.
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| Animal Protocol |
In vivo animal studies for MERS-CoV-IN-1 involve efficacy testing in coronavirus infection models. Mice or other susceptible animals are infected with MERS-CoV or SARS-CoV and treated with MERS-CoV-IN-1 via oral or intraperitoneal administration at various doses. Survival rates, body weight changes, and viral loads in tissues are monitored over 7-14 days. The compound shows potential for preventing coronavirus-induced diseases. However, detailed protocols are limited in the available literature.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of MERS-CoV-IN-1 include a molecular weight of 291.34 and a molecular formula of C₁₉H₁₇NO₂. It is soluble in DMSO at 250 mg/mL (858.10 mM). The compound is intended for research use only and has not been approved for clinical use. Detailed pharmacokinetic parameters such as half-life, oral bioavailability, and tissue distribution are not well characterized in the available literature.
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| Toxicity/Toxicokinetics |
The toxicity profile of MERS-CoV-IN-1 has not been extensively characterized. As an antiviral compound, standard toxicity studies would include assessment of acute oral toxicity, repeated-dose toxicity, and genotoxicity in animal models. The compound is intended for research use only and is not approved for clinical use. Further toxicological studies would be needed to fully establish its safety profile for therapeutic applications.
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| References | |
| Additional Infomation |
MERS-CoV-IN-1 (CAS 2245697-92-9) has a molecular formula of C₁₉H₁₇NO₂ and a molecular weight of 291.34. The compound exhibits excellent inhibitory activity against coronaviruses, including MERS-CoV and SARS-CoV. It is useful as a pharmaceutical composition for preventing coronavirus-induced diseases and is disclosed in patent WO2018174442A1. It is intended for research use only and is not approved for clinical use. The compound is used in coronavirus protease inhibition studies and cross-species mechanism studies.
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| Molecular Formula |
C19H17NO2
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|---|---|
| Molecular Weight |
291.34
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| Exact Mass |
291.125
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| CAS # |
2245697-92-9
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| PubChem CID |
142435957
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| Appearance |
White to off-white solid powder
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| LogP |
4.2
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
22
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| Complexity |
309
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1(N)=CC=CC=C1COC1=CC=C(OC2=CC=CC=C2)C=C1
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| InChi Key |
OQSQUIZZPAFLIO-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C19H17NO2/c20-19-9-5-4-6-15(19)14-21-16-10-12-18(13-11-16)22-17-7-2-1-3-8-17/h1-13H,14,20H2
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| Chemical Name |
2-[(4-phenoxyphenoxy)methyl]aniline
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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 (858.10 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (7.14 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 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 (7.14 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 20.8 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. View More
Solubility in Formulation 3: ≥ 2.08 mg/mL (7.14 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.4324 mL | 17.1621 mL | 34.3242 mL | |
| 5 mM | 0.6865 mL | 3.4324 mL | 6.8648 mL | |
| 10 mM | 0.3432 mL | 1.7162 mL | 3.4324 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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