PF-07957472   Click here for help

GtoPdb Ligand ID: 13285

Synonyms: compound 4 [Garnsey et al., 2024] [1] | PF07957472
Compound class: Synthetic organic
Comment: PF-07957472 is an inhibitor for SARS-CoV-2 PL protease (PLpro) [1]. PLpro and Mpro are the coronavirus (CoV) proteases that are responsible for polyprotein processing. Mpro was the initial therapeutic target for antiviral development. PLpro is a domain within the CoV non-structural protein 3 (Nsp3); it also has deubiquitinase/deISGylase activities that are associated with modulation of host innate immune pathways.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 63.54
Molecular weight 480.61
XLogP 1.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1=CC=C(C=C1C(=O)NC2(CC2)C3=CC(=NC4=C3C=CC=C4)C5=CN(C)N=C5)N6CCN(C)CC6
Isomeric SMILES CN1C=C(C=N1)C2=NC3=C(C=CC=C3)C(=C2)C4(CC4)NC(=O)C5=CC(=CC=C5C)N6CCN(C)CC6
InChI InChI=1S/C29H32N6O/c1-20-8-9-22(35-14-12-33(2)13-15-35)16-24(20)28(36)32-29(10-11-29)25-17-27(21-18-30-34(3)19-21)31-26-7-5-4-6-23(25)26/h4-9,16-19H,10-15H2,1-3H3,(H,32,36)
InChI Key MMVYUHFDLZLNDJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-methyl-N-{1-[2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]cyclopropyl}-5-(4-methylpiperazin-1-yl)benzamide
Synonyms Click here for help
compound 4 [Garnsey et al., 2024] [1] | PF07957472
Database Links Click here for help
GtoPdb PubChem SID 491300067
PubChem CID 171037455
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