Name: SARS-CoV-2-IN-1
Rating: 5 (10 reviews)

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HIT ID:HIT212670331
Cas No:2412965-59-2
常用名:SARS-CoV-2-IN-1
IUPAC:tert-butyl N-{1-[(1S)-1-{[(2S)-1-(benzylcarbamoyl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl}-2-cyclopropylethyl]-2-oxo-1,2-dihydropyridin-3-yl}carbamate
IUPAC:tert-butyl N-{1-[(1S)-1-{[(2S)-1-(benzylcarbamoyl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl}-2-cyclopropylethyl]-2-oxo-1,2-dihydropyridin-3-yl}carbamate
InChI key:NLVRHQFXQFSBQK-XWGVYQGASA-N

分子式:C31H39N5O7
分子量:593.681
氢键供体数 (HBD):4
氢键受体数 (HBA):6
LogP:1.7127053
SMILES:CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
SMILES:CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O

SARS-CoV-2-IN-1 is a potent inhibitor of Mpro(SARS-CoV-2 Mpro, SARS-CoV Mpro and MERS-CoV Mpro with IC50s of 0.67, 0.90 and 0.58 μM, respectively).

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