MK-7845   Click here for help

GtoPdb Ligand ID: 13173

Synonyms: compound 27 [PMID: 38365209] | MK7845
Compound class: Synthetic organic
Comment: MK-7845 is a potent SARS-CoV-2 3CL protease (Mpro) inhibitor [1]. It is a novel glutamine (Gln) analogue that mimics the P1 residue of the Mpro substrate cleavage site.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 133.91
Molecular weight 516.58
XLogP 2.32
No. Lipinski's rules broken 2
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Canonical SMILES CC(C)(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC)NC(=O)OC
Isomeric SMILES N1(C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@H](C(=O)N[C@H](C(C(=O)NC)=O)CCC(F)(F)C)[C@@H]2[C@@H](CCC2)C1
InChI InChI=1S/C24H38F2N4O6/c1-23(2,3)18(29-22(35)36-6)21(34)30-12-13-8-7-9-14(13)16(30)19(32)28-15(10-11-24(4,25)26)17(31)20(33)27-5/h13-16,18H,7-12H2,1-6H3,(H,27,33)(H,28,32)(H,29,35)/t13-,14-,15-,16-,18+/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Synonyms Click here for help
compound 27 [PMID: 38365209] | MK7845
Database Links Click here for help
GtoPdb PubChem SID 491299955
PubChem CID 168976112
Search Google for chemical match using the InChIKey DAVWSCGJIBGBHZ-IQWQSGHPSA-N
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UniChem Compound Search for chemical match using the InChIKey DAVWSCGJIBGBHZ-IQWQSGHPSA-N
UniChem Connectivity Search for chemical match using the InChIKey DAVWSCGJIBGBHZ-IQWQSGHPSA-N