TG-0203770   Click here for help

GtoPdb Ligand ID: 11107

PDB Ligand
Compound class: Synthetic organic
Comment: TG-0203770 has been reported in complex with the 3CL protease (Mpro) of SARS-CoV-2 and the chemical structure was obtained from RCSB Protein Database entry 7C8R. This interaction remains unpublished so there is not yet any inhibition data that can be curated into the Guide to PHARMACOLOGY. Previous data for other coronaviruses was reported in 2009 [1]. TG-0203770 is an aza-peptide peptidomimetic and its IUPAC condensed nomenclature is Cbz-Thr(tBu)-Leu-Unk.
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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 23
Topological polar surface area 161.16
Molecular weight 632.38
XLogP 3.95
No. Lipinski's rules broken 2
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Canonical SMILES CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](OC(C)(C)C)C)NC(=O)OCc1ccccc1)CC(C)C)C[C@@H]1CCNC1=O
Isomeric SMILES CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](OC(C)(C)C)C)NC(=O)OCc1ccccc1)CC(C)C)C[C@@H]1CCNC1=O
InChI InChI=1S/C33H52N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-13,21-22,24-26,28H,8,14-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t22-,24+,25-,26+,28+/m1/s1
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 434321692
PubChem CID 146672992
Search Google for chemical match using the InChIKey GENYQFMDDNZIRG-UCWBBBRQSA-N
Search Google for chemicals with the same backbone GENYQFMDDNZIRG
UniChem Compound Search for chemical match using the InChIKey GENYQFMDDNZIRG-UCWBBBRQSA-N
UniChem Connectivity Search for chemical match using the InChIKey GENYQFMDDNZIRG-UCWBBBRQSA-N