| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| Targets |
CCF-0058981 targets the SARS-CoV-2 3CL protease (SC2 3CLpro) with an IC50 of 68 nM. It also inhibits SARS-CoV-1 3CLpro (SC1) with an IC50 of 19 nM, demonstrating cross-reactivity against both SARS-related coronaviruses. As a non-covalent inhibitor, it binds reversibly to the active site of the protease, preventing the cleavage of viral polyproteins into functional non-structural proteins essential for viral replication.
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| ln Vitro |
In vitro, CCF0058981 (CCF981) inhibits the cytopathic effect (CPE) of viral replication (EC50=497 nM) and reduces plaque (EC50=558 nM) [1]. According to the CPE antiviral assay, CCF0058981 has a 50% cytotoxic concentration (CC50) > 50 μM [1]. In human liver microsomes, the T1/2 of CCF0058981 is 21.1 minutes, and the CLlnt is 141 mL/min·kg[1].
In vitro, CCF-0058981 inhibits the cytopathic effect (CPE) of viral replication with an EC50 of 497 nM and reduces plaque formation with an EC50 of 558 nM. It shows potent activity against SARS-CoV-2 in cell-based antiviral assays. The compound has a 50% cytotoxic concentration (CC50) greater than 50 µM in human liver microsomes, indicating a favorable selectivity index. The compound inhibits SC1 with IC50 of 19 nM and SC2 with IC50 of 68 nM. |
| ln Vivo |
In vivo antiviral efficacy data for CCF-0058981 are limited. The compound has been identified as a potent non-covalent inhibitor of SARS-CoV-2 3CLpro with potential for COVID-19 treatment. Based on its in vitro potency and favorable cytotoxicity profile, it is expected to show antiviral activity in animal models of SARS-CoV-2 infection, though specific in vivo studies have not been detailed in the available literature. Further preclinical development would be required.
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| Enzyme Assay |
For enzyme inhibition assays, recombinant SARS-CoV-2 3CLpro is incubated with a fluorogenic substrate (such as Dabcyl-KTSAVLQSGFRKME-Edans) in assay buffer (20 mM Tris-HCl, pH 7.3, 100 mM NaCl, 1 mM EDTA, 0.01% BSA) at 37°C. The test compound is added at various concentrations (typically 0.1-1000 nM). Fluorescence is measured continuously (excitation 320 nm, emission 420 nm) to determine initial reaction rates. IC50 values are calculated by fitting dose-response curves.
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| Cell Assay |
For antiviral cytopathic effect (CPE) assays, Vero E6 cells are seeded in 96-well plates and infected with SARS-CoV-2 at a multiplicity of infection (MOI) of 0.01-0.1. Cells are treated with serial dilutions of CCF-0058981 (typically 0.1-100 µM) for 48-72 hours. Cell viability is assessed using a colorimetric reagent such as MTT or CellTiter-Glo. EC50 values are calculated as the concentration that inhibits 50% of viral CPE. CC50 is determined in parallel using uninfected cells treated with the same compound concentrations.
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| Animal Protocol |
For in vivo efficacy evaluation, a mouse-adapted SARS-CoV-2 infection model or a transgenic hACE2 mouse model would be used. Mice are intranasally infected with SARS-CoV-2 and treated with CCF-0058981 via oral or intraperitoneal administration at doses determined from pharmacokinetic studies. Viral load in lung tissues is measured by qRT-PCR at various time points post-infection. Lung histopathology and inflammatory cytokine levels are assessed to evaluate the compound's protective effects against viral pneumonia.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of CCF-0058981 have not been fully characterized in the available literature. The compound shows stability in human liver microsomes with a CC50 > 50 µM. Further studies on oral bioavailability, half-life, protein binding, and tissue distribution would be needed to advance this compound toward clinical development. The compound's solubility and formulation requirements have not been detailed in the public domain.
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| Toxicity/Toxicokinetics |
In cell-based assays, CCF-0058981 exhibits a CC50 greater than 50 µM in human liver microsomes, indicating relatively low cytotoxicity. The compound shows a favorable selectivity index (CC50/EC50) given its potent antiviral activity. No specific in vivo toxicity studies have been reported. As with all research compounds, appropriate safety precautions should be taken during handling, and the compound is for research use only, not for human or veterinary use.
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| References | |
| Additional Infomation |
CCF-0058981 (CCF-981) is a non-covalent SARS-CoV-2 3CLpro inhibitor with IC50 values of 68 nM for SC2 and 19 nM for SC1. It demonstrates antiviral efficacy with EC50 values of 497 nM (CPE inhibition) and 558 nM (plaque reduction). The compound is a 3-chlorophenyl analog identified through structure-based optimization of the P1 subsite. It has potential for COVID-19 research. CCF-0058981 is not approved for clinical use and is available only for research purposes.
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| Molecular Formula |
C24H19CLN6O
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|---|---|
| Molecular Weight |
442.90
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| Exact Mass |
442.13
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| CAS # |
2708934-53-4
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| PubChem CID |
156027237
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| Appearance |
Light brown to brown 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 |
4
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
32
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| Complexity |
630
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| Defined Atom Stereocenter Count |
0
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| SMILES |
N1(CC(N(CC2=CC=CC(Cl)=C2)C2=CC=C(C3NC=NC=3)C=C2)=O)C2=CC=CC=C2N=N1
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| InChi Key |
NQTRFDLUODRJKC-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C24H19ClN6O/c25-19-5-3-4-17(12-19)14-30(20-10-8-18(9-11-20)22-13-26-16-27-22)24(32)15-31-23-7-2-1-6-21(23)28-29-31/h1-13,16H,14-15H2,(H,26,27)
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| Chemical Name |
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
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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 : ~25 mg/mL (~56.45 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (5.64 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 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: 2.5 mg/mL (5.64 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.2578 mL | 11.2892 mL | 22.5785 mL | |
| 5 mM | 0.4516 mL | 2.2578 mL | 4.5157 mL | |
| 10 mM | 0.2258 mL | 1.1289 mL | 2.2578 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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