| Identification | Back Directory | [Name]
3-Pyridineacetamide, N-cyclohexyl-α-[[4-(1,1-dimethylethyl)phenyl](1H-imidazol-5-ylcarbonyl)amino]-, (αR)- | [CAS]
2455518-33-7 | [Synonyms]
X77
3-Pyridineacetamide, N-cyclohexyl-α-[[4-(1,1-dimethylethyl)phenyl](1H-imidazol-5-ylcarbonyl)amino]-, (αR)- | [Molecular Formula]
C27H33N5O2 | [MOL File]
2455518-33-7.mol | [Molecular Weight]
459.59 |
| Chemical Properties | Back Directory | [Boiling point ]
754.1±60.0 °C(Predicted) | [density ]
1.22±0.1 g/cm3(Predicted) | [storage temp. ]
Store at -20°C | [solubility ]
DMSO: 2mg/mL, clear | [form ]
Solid | [pka]
10.60±0.10(Predicted) | [color ]
Off-white to light yellow | [InChIKey]
MUNFBYOTGGMQOS-XMMPIXPASA-N | [SMILES]
O=C([C@H](N(C(C1=CN=CN1)=O)C2=CC=C(C(C)(C)C)C=C2)C3=CN=CC=C3)NC4CCCCC4 |
| Hazard Information | Back Directory | [Uses]
X77 is a potent non-covalent inhibitor of the main protease of SARS-CoV-2 (SARS-CoV-2 Mpro)[1]. X77 binds to SARS-CoV-2 Mpro with a Kd value of 0.057 μM[2]. | [Biological Activity]
X77 is considered as a reference standard in number of docking and x-ray studies. X77 is a high affinity non-covalent inhibitor of the SARS-CoV-2 main protease (SARS-CoV-2 Mpro). Its calculated dissociation constant (Kd) is 0.057 μM. X77 is an analog of ML188 a selective non-covalent SARS-CoV 3CLpro inhibitor (IC50 = 1.5 μM). | [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 DOI:10.1080/07391102.2020.1792989 |
|
| Company Name: |
Merck KGaA
|
| Tel: |
21-20338288 |
| Website: |
www.sigmaaldrich.cn |
|