compound 13 [PMID: 33984473]   Click here for help

GtoPdb Ligand ID: 12839

Compound class: Synthetic organic
Comment: This compound is a non-covalent SARS-CoV-2 3CL protease (Mpro) inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 8
Rotatable bonds 12
Topological polar surface area 228.9
Molecular weight 504.46
XLogP 4.89
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES C1=CC(=C(C=C1)O)C=NNC(=N)C2=NON=C2NCNC3=NON=C3C(=N)NN=CC4=C(C=CC=C4)O
Isomeric SMILES OC1=CC=CC=C1C=NNC(=N)C2=NON=C2NCNC3=NON=C3C(=N)NN=CC4=CC=CC=C4O
InChI InChI=1S/C21H20N12O4/c22-18(28-26-9-12-5-1-3-7-14(12)34)16-20(32-36-30-16)24-11-25-21-17(31-37-33-21)19(23)29-27-10-13-6-2-4-8-15(13)35/h1-10,34-35H,11H2,(H2,22,28)(H2,23,29)(H,24,32)(H,25,33)
InChI Key NDDNJOIBDROFPF-UHFFFAOYSA-N
References
1. Elseginy SA, Fayed B, Hamdy R, Mahrous N, Mostafa A, Almehdi AM, S M Soliman S. (2021)
Promising anti-SARS-CoV-2 drugs by effective dual targeting against the viral and host proteases.
Bioorg Med Chem Lett, 43: 128099. [PMID:33984473]