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)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
glutathione S-transferase omega 1 Hs Inhibitor Inhibition 6.9 pIC50 - 2
pIC50 6.9 (IC50 1.3x10-7 M) [2]