compound 1 [PMID: 34210738]   Click here for help

GtoPdb Ligand ID: 11835

Compound class: Synthetic organic
Comment: Compound 1 is a deuterated analogue of the Mpro inhibitor GC-376 [1]. It has improved potency compared to GC-376 in enzyme activity and cell infection assays, and is non-cytotoxic in vitro.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 113.6
Molecular weight 403.21
XLogP 2.33
No. Lipinski's rules broken 1
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Canonical SMILES O=C[C@@H](NC(=O)[C@@H](NC(=O)OC(c1ccccc1)([2H])[2H])CC(C)C)C[C@@H]1CCNC1=O
Isomeric SMILES c1(ccccc1)C([2H])([2H])OC(=O)N[C@H](C(=O)N[C@H](C=O)C[C@H]1C(=O)NCC1)CC(C)C
InChI InChI=1S/C21H29N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,12,14,16-18H,8-11,13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1/i13D2
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Compound class Synthetic organic
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GtoPdb PubChem SID 461663391
PubChem CID 162679532
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