X77

• CAT Number: I015222
• CAS Number: 2455518-33-7
• Molecular Formula: C₂₇H₃₃N₅O₂
• Molecular Weight: 459.58
• Purity: ≥95%
• 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(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)C4=CN=CN4

X77（Cat No.:I015222） is a high-affinity non-covalent inhibitor that targets the main protease (Mpro) of SARS-CoV-2. It binds to the SARS-CoV-2 Mpro protein with a Kd value of 0.057 μM. The SARS-CoV-2 Mpro protein is the primary protease of the SARS-CoV-2 virus and is considered a crucial target for drug development against COVID-19.

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.[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