YH-6   Click here for help

GtoPdb Ligand ID: 12234

Synonyms: compound 8a [PMID: 36229406]
Compound class: Synthetic organic
Comment: YH-6 is a covalent inhibitor of SARS-CoV-2 3C-like protease (3CLpro; a.k.a. main protease or Mpro) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 123.4
Molecular weight 497.92
XLogP 2.52
No. Lipinski's rules broken 0
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Canonical SMILES CC(C[C@@H](C(=O)NN(C(=O)[C@@H](Cl)F)C[C@@H]1CCNC1=O)NC(=O)c1cc2c([nH]1)cccc2F)C
Isomeric SMILES O=C(NN(C(=O)[C@H](F)Cl)C[C@@H]1CCNC1=O)[C@H](CC(C)C)NC(=O)c1cc2c(F)cccc2[nH]1
InChI InChI=1S/C22H26ClF2N5O4/c1-11(2)8-16(28-20(32)17-9-13-14(24)4-3-5-15(13)27-17)21(33)29-30(22(34)18(23)25)10-12-6-7-26-19(12)31/h3-5,9,11-12,16,18,27H,6-8,10H2,1-2H3,(H,26,31)(H,28,32)(H,29,33)/t12-,16-,18-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 8a [PMID: 36229406]
Database Links Click here for help
GtoPdb PubChem SID 473153822
PubChem CID 165437861
Search Google for chemical match using the InChIKey AZMUHUYPUWGKJR-IWEFOYFVSA-N
Search Google for chemicals with the same backbone AZMUHUYPUWGKJR
UniChem Compound Search for chemical match using the InChIKey AZMUHUYPUWGKJR-IWEFOYFVSA-N
UniChem Connectivity Search for chemical match using the InChIKey AZMUHUYPUWGKJR-IWEFOYFVSA-N