compound 25 [PMID: 32105470]   Click here for help

GtoPdb Ligand ID: 10718

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 25 is the most efficacious glutathione transferase omega-1 (GSTO1-1) inhibitor of a number reported by Xie et al. (2020) [1]. It is proposed as a pharmacological tool to interrogate cellular responses to GSTO1-1 inhibition.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 84.09
Molecular weight 386.03
XLogP 1.13
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)N1CCOCC1)C(F)(F)F
Isomeric SMILES ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)N1CCOCC1)C(F)(F)F
InChI InChI=1S/C13H14ClF3N2O4S/c14-8-12(20)18-9-1-2-10(13(15,16)17)11(7-9)24(21,22)19-3-5-23-6-4-19/h1-2,7H,3-6,8H2,(H,18,20)
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel