ezurpimtrostat   Click here for help

GtoPdb Ligand ID: 11991

Synonyms: GNS-561 | GNS561
Compound class: Synthetic organic
Comment: Ezurpimtrostat (GNS561) is a small molecule inhibitor of palmitoyl-protein thioesterase 1 (PPT1). It induces lysosomal dysregulation which leads to inhibition of late-stage autophagy and cell death. Antitumour and antiviral activities have been demonstrated in vitro and in vivo [1-5].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 40.19
Molecular weight 422.22
XLogP 6.62
No. Lipinski's rules broken 1
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Canonical SMILES Clc1ccc(cc1)CNc1cc(N2CCC(CC2)NC(C)(C)C)c2c(n1)cccc2
Isomeric SMILES CC(C)(C)NC1CCN(CC1)c1cc(nc2ccccc12)NCc1ccc(cc1)Cl
InChI InChI=1S/C25H31ClN4/c1-25(2,3)29-20-12-14-30(15-13-20)23-16-24(28-22-7-5-4-6-21(22)23)27-17-18-8-10-19(26)11-9-18/h4-11,16,20,29H,12-15,17H2,1-3H3,(H,27,28)
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Molecular structure representations generated using Open Babel