compound 451 [WO2021252644A1]   Click here for help

GtoPdb Ligand ID: 11892

Compound class: Synthetic organic
Comment: This is one of the compounds that are claimed in Pardes Biosciences' patent as cysteine protease inhibitors, principally as inhibitors of SARS-CoV-2 main protease (Mpro, 3CLPro) [1]. Pardes have a lead compound (PBI-0451) in clinical trial (Phase 1 dose escalation study in healthy subjects NCT05011812), but they have not declared PBI-0451's chemical structure.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 116.02
Molecular weight 453.2
XLogP 2.84
No. Lipinski's rules broken 0
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Canonical SMILES N#C[C@@H](NC(=O)[C@@H](n1ccc(c(c1=O)NCC(F)(F)F)C)CC1CC1)C[C@@H]1CCNC1=O
Isomeric SMILES Cc1c(NCC(F)(F)F)c(=O)n(cc1)[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
InChI InChI=1S/C21H26F3N5O3/c1-12-5-7-29(20(32)17(12)27-11-21(22,23)24)16(8-13-2-3-13)19(31)28-15(10-25)9-14-4-6-26-18(14)30/h5,7,13-16,27H,2-4,6,8-9,11H2,1H3,(H,26,30)(H,28,31)/t14-,15-,16-/m0/s1
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Compound class Synthetic organic
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GtoPdb PubChem SID 461663447
PubChem CID 160976956
Search Google for chemical match using the InChIKey SYZOFRXZMALRGI-JYJNAYRXSA-N
Search Google for chemicals with the same backbone SYZOFRXZMALRGI
UniChem Compound Search for chemical match using the InChIKey SYZOFRXZMALRGI-JYJNAYRXSA-N
UniChem Connectivity Search for chemical match using the InChIKey SYZOFRXZMALRGI-JYJNAYRXSA-N