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Biochem/physiol Actions
High affinity non-covalent inhibitor of the SARS-CoV-2 main protease (SARS-CoV-2 Mpro); reference standard in number of docking and x-ray studies
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).
| Quality Level | 100 |
| assay | ≥95% (HPLC) |
| form | powder |
| color | white to beige |
| solubility | DMSO: 2 mg/mL, clear |
| storage temp. | 2-8°C |
| SMILES string | O=C([C@H](N(C(C1=CN=CN1)=O)C2=CC=C(C(C)(C)C)C=C2)C3=CN=CC=C3)NC4CCCCC4 |
| 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 |
| InChI key | MUNFBYOTGGMQOS-XMMPIXPASA-N |
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