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.
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2D Structure
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Physico-chemical Properties
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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
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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)
1. Xie Y, Tummala P, Oakley AJ, Deora GS, Nakano Y, Rooke M, Cuellar ME, Strasser JM, Dahlin JL, Walters MA et al.. (2020)
Development of Benzenesulfonamide Derivatives as Potent Glutathione Transferase Omega-1 Inhibitors.
J Med Chem, 63 (6): 2894-2914. [PMID:32105470]