ML364   Click here for help

GtoPdb Ligand ID: 13057

Synonyms: ML-364
Compound class: Synthetic organic
Comment: ML364 inhibits the deubquitinating activity of ubiquitin carboxyl-terminal hydrolase 2 (USP2) [2]. It has been used to explore the potential of inhibiting ACE2 deubquitination as an anti-coronavirus strategy [1]. ML364 also inhibits ACE2 deubiquitination by SARS-CoV-2 PLpro (this action of PLpro increases ACE2 abundance and potential for host cell infection).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 121.31
Molecular weight 517.55
XLogP 3.57
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=CC=C2C(=O)NC3=NC(=CS3)C4=CC=CC=C4)C(F)(F)F
Isomeric SMILES CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)C(F)(F)F)C(=O)NC3=NC(=CS3)C4=CC=CC=C4
InChI InChI=1S/C24H18F3N3O3S2/c1-15-7-10-18(11-8-15)35(32,33)30-20-13-17(24(25,26)27)9-12-19(20)22(31)29-23-28-21(14-34-23)16-5-3-2-4-6-16/h2-14,30H,1H3,(H,28,29,31)
InChI Key QZUGMNXETPARLI-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel