[CAS NO. 2144491-78-9] (Rac)-X77
PRODUCTS SPECIFICATIONS [2144491-78-9]
DESCRIPTION [2144491-78-9]
Overview
| MDL | - |
|---|---|
| Molecular Weight | 459.58 |
| Molecular Formula | C27H33N5O2 |
| SMILES | O=C(NC1CCCCC1)C(C2=CN=CC=C2)N(C3=CC=C(C(C)(C)C)C=C3)C(C4=CN=CN4)=O |
Summary
IC50 & Target
Kd: 0.057 μM (SARS-CoV-2 M pro ) [2]
In Vitro
X77 can bind to SARS-CoV-2 M pro (PDB code: 6W63). SARS-CoV-2 M pro (PDB code: 6W63) is the main protease of SARS-CoV-2 and is one of the most important drug targets among coronaviruses [1] .
MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Appearance
Solid
Shipping
Room temperature in continental US; may vary elsewhere.
Storage
| Powder | -20°C | 3 years |
|---|---|---|
| 4°C | 2 years | |
| In solvent | -80°C | 6 months |
| -20°C | 1 month |
Solvent & Solubility
DMSO : 250 mg/mL ( 543.97 mM ; Need ultrasonic)
Stock Solutions
| Concentration Solvent Mass | 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 |
References
- [1] Sohini Chakraborti, et al. Drug Repurposing Approach Targeted Against Main Protease of SARS-CoV-2 Exploiting ‘Neighbourhood Behaviour’ in 3D Protein Structural Space and 2D Chemical Space of Small Molecules.
- [2] Alexander M Andrianov, et al. Computational discovery of small drug-like compounds as potential inhibitors of SARS-CoV-2 main protease. J Biomol Struct Dyn