Name: MPro N3
Rating: 5 (10 reviews)

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HIT ID:HIT213728392
Cas No:884650-98-0
常用名:MPro N3
IUPAC:benzyl (2E,4S)-4-[(2S)-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
IUPAC:benzyl (2E,4S)-4-[(2S)-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
InChI key:IDBWWEGDLCFCTD-VNEMRZQUSA-N

分子式:C35H48N6O8
分子量:680.803
氢键供体数 (HBD):5
氢键受体数 (HBA):7
LogP:3.211
SMILES:CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(C)on1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)\C=C\C(=O)OCc1ccccc1
SMILES:CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(C)on1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)\C=C\C(=O)OCc1ccccc1

Coronavirus main protease (Mpro) inhibitor (respective IC50 values are 2.7, 4 and 8.8 μM for MHV-A29, HCoV-229E and FOPV replication in vitro). Inhibits viral cell infection in an MHV plaque reduction assay. Also inhibits SARS-CoV-2 viral cell entry in a plaque reduction assay (IC50 = 16.8 μM).

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