compound 15m [PMID: 34242027]   Click here for help

GtoPdb Ligand ID: 12829

Compound class: Synthetic organic
Comment: One of a series of covalent SARS-CoV-2 3CL protease (Mpro) inhibitors [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 4
Rotatable bonds 17
Topological polar surface area 164.29
Molecular weight 687.71
XLogP 2.7
No. Lipinski's rules broken 3
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Canonical SMILES CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)C2=C(C)N=C(C)C=C2C(F)(F)F)NC(=O)C3=CC4=C(C=CC=C4N3)OC
Isomeric SMILES COC1=C2C=C(NC2=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)C4=C(C)N=C(C)C=C4C(F)(F)F
InChI InChI=1S/C34H40F3N5O7/c1-17(2)12-25(42-32(46)26-15-21-23(40-26)9-6-10-28(21)48-5)31(45)41-24(14-20-8-7-11-38-30(20)44)27(43)16-49-33(47)29-19(4)39-18(3)13-22(29)34(35,36)37/h6,9-10,13,15,17,20,24-25,40H,7-8,11-12,14,16H2,1-5H3,(H,38,44)(H,41,45)(H,42,46)/t20-,24-,25-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carboxylate
Database Links Click here for help
BindingDB Ligand 476973
ChEMBL Ligand CHEMBL5173658
GtoPdb PubChem SID 483123377
PubChem CID 156023321
Search Google for chemical match using the InChIKey ZOSDANWQBTXOLM-OPXMRZJTSA-N
Search Google for chemicals with the same backbone ZOSDANWQBTXOLM
UniChem Compound Search for chemical match using the InChIKey ZOSDANWQBTXOLM-OPXMRZJTSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZOSDANWQBTXOLM-OPXMRZJTSA-N