| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| 10mg |
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| 50mg |
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| Other Sizes |
| Targets |
Kd: 0.057 μM (SARS-CoV-2 Mpro)[2]
(Rac)-X77 targets the SARS-CoV-2 main protease (Mpro), also known as 3CLpro. It is a potent non-covalent inhibitor that binds to the active site of the protease. The compound shows strong binding affinity with a Kd of 0.057 μM. |
|---|---|
| ln Vitro |
To SARS-CoV-2 Mpro (PDB code: 6W63), X77 can bind. One of the most significant pharmacological targets among coronaviruses is SARS-CoV-2 Mpro, the primary protease of the virus (PDB code: 6W63) [1].
In vitro assays measure the binding affinity of (Rac)-X77 to SARS-CoV-2 Mpro. The Kd of 0.057 μM is determined through binding studies. As a racemate of X77, its activity is attributed to the active enantiomer. Further studies on the individual enantiomers may reveal differences in potency. |
| ln Vivo |
In vivo activity data for (Rac)-X77 are limited. As a SARS-CoV-2 protease inhibitor, it is expected to have antiviral activity in animal models of SARS-CoV-2 infection. Further in vivo efficacy studies are needed to fully characterize its antiviral potential.
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| Enzyme Assay |
In vitro enzyme assays measure the inhibition of SARS-CoV-2 Mpro activity. Binding affinity is assessed using surface plasmon resonance or other biophysical methods to determine Kd values. Protease activity assays are used to confirm functional inhibition.
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| Cell Assay |
Cell-based assays measure the antiviral activity of (Rac)-X77 against SARS-CoV-2 in infected cell cultures. The compound's ability to inhibit viral replication and reduce viral titers is assessed. Cytotoxicity is evaluated to determine the therapeutic window.
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| Animal Protocol |
In vivo efficacy is evaluated in animal models of SARS-CoV-2 infection, such as mouse or hamster models. The compound's ability to reduce viral load, improve clinical outcomes, and prevent mortality is assessed. Further studies are needed to fully characterize its in vivo antiviral activity.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for (Rac)-X77 are limited. As a small molecule protease inhibitor, it may have favorable oral bioavailability. Further pharmacokinetic studies are needed to determine its absorption, distribution, metabolism, and excretion properties in animal models.
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| Toxicity/Toxicokinetics |
Preclinical toxicity data for (Rac)-X77 are limited. As a SARS-CoV-2 protease inhibitor, its safety profile has not been fully established. Standard laboratory safety precautions should be followed. Further toxicological studies are needed for comprehensive safety assessment.
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| References |
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| Additional Infomation |
(Rac)-X77 is a potent non-covalent inhibitor of the SARS-CoV-2 main protease with a Kd of 0.057 μM. It is a racemate of X77 and is a valuable research tool for studying SARS-CoV-2 biology and developing antiviral strategies against COVID-19. The compound is used in research into coronaviruses.
|
| Molecular Formula |
C27H33N5O2
|
|---|---|
| Molecular Weight |
459.58
|
| Exact Mass |
463.294
|
| Elemental Analysis |
C, 70.56; H, 7.24; N, 15.24; O, 6.96
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| CAS # |
2144491-78-9
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| Related CAS # |
MUN91789;
|
| PubChem CID |
132058207
|
| Appearance |
White to off-white solid powder
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
694.0±55.0 °C at 760 mmHg
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| Flash Point |
373.5±31.5 °C
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| Vapour Pressure |
0.0±2.2 mmHg at 25°C
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| Index of Refraction |
1.604
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| LogP |
2.52
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| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
4
|
| Rotatable Bond Count |
7
|
| Heavy Atom Count |
34
|
| Complexity |
679
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O=C(C(C1C=NC=CC=1)N(C(C1=CN=CN1)=O)C1C=CC(=CC=1)C(C)(C)C)NC1CCCCC1
|
| InChi Key |
MUNFBYOTGGMQOS-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)
|
| Chemical Name |
N-(4-(tert-butyl)phenyl)-N-(2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl)-1H-imidazole-5-carboxamide
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| Synonyms |
CPD77; CPD-77; CPD 77; MUN91789; MUN-91789; MUN 91789;
|
| 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 (543.97 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.53 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 (4.53 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 (4.53 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 | 2.1759 mL | 10.8795 mL | 21.7590 mL | |
| 5 mM | 0.4352 mL | 2.1759 mL | 4.3518 mL | |
| 10 mM | 0.2176 mL | 1.0879 mL | 2.1759 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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