zopolrestat   Click here for help

GtoPdb Ligand ID: 7419

Synonyms: CP-73850
PDB Ligand
Compound class: Synthetic organic
Comment: Zopolrestat is an experimental aldose reductase inhibitor.
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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 113.32
Molecular weight 419.06
XLogP 3.38
No. Lipinski's rules broken 0
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Canonical SMILES OC(=O)Cc1nn(Cc2nc3c(s2)ccc(c3)C(F)(F)F)c(=O)c2c1cccc2
Isomeric SMILES OC(=O)Cc1nn(Cc2nc3c(s2)ccc(c3)C(F)(F)F)c(=O)c2c1cccc2
InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
aldo-keto reductase family 1 member B Hs Inhibitor Inhibition 4.4 pIC50 - 2
pIC50 4.4 (IC50 3.86x10-5 M) [2]
Description: In vitro inhibition of recombinant human aldehyde reductase