For research use only. Not for therapeutic Use.
X77（Cat No.:I015222）is a potent non-covalent inhibitor of the main protease (M<sup>pro</sup>) of SARS-CoV-2, the virus responsible for COVID-19. By binding to M<sup>pro</sup> with a dissociation constant (K<sub>d</sub>) of 0.057 μM, X77 effectively disrupts the protease’s function, hindering viral replication.Structural studies, such as the one involving PDB code 6W63, have elucidated the binding interactions between X77 and M<sup>pro</sup>, providing insights for the development of antiviral therapies.X77 serves as a valuable lead compound in the pursuit of treatments targeting SARS-CoV-2 and related coronaviruses.
| Catalog Number | I015222 |
| CAS Number | 2455518-33-7 |
| Molecular Formula | C₂₇H₃₃N₅O₂ |
| Purity | ≥95% |
| Target | SARS-CoV |
| Storage | Store at -20°C |
| IUPAC Name | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide |
| InChI | 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)/t24-/m1/s1 |
| InChIKey | MUNFBYOTGGMQOS-XMMPIXPASA-N |
| SMILES | CC(C)(C)C1=CC=C(C=C1)N([C@H](C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)C4=CN=CN4 |
| Reference | [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.<br>[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 |
