C1-27   Click here for help

GtoPdb Ligand ID: 10719

Synonyms: GSTO1-IN-1
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: C1-27 is a small molecule inhibitor of glutathione transferase omega-1 (GSTO1-1) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 74.86
Molecular weight 309.99
XLogP 1.22
No. Lipinski's rules broken 0
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Canonical SMILES ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)N(C)C)Cl
Isomeric SMILES ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)N(C)C)Cl
InChI InChI=1S/C10H12Cl2N2O3S/c1-14(2)18(16,17)9-5-7(3-4-8(9)12)13-10(15)6-11/h3-5H,6H2,1-2H3,(H,13,15)
1. Hughes MM, Hooftman A, Angiari S, Tummala P, Zaslona Z, Runtsch MC, McGettrick AF, Sutton CE, Diskin C, Rooke M et al.. (2019)
Glutathione Transferase Omega-1 Regulates NLRP3 Inflammasome Activation through NEK7 Deglutathionylation.
Cell Rep, 29 (1): 151-161.e5. [PMID:31577945]
2. 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]