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
SMILES / InChI / InChIKey
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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)
InChI Key BCSVCWVQNOXFGL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
International Nonproprietary Names Click here for help
INN number INN
6740 zopolrestat
Synonyms Click here for help
CP-73850
Database Links Click here for help
CAS Registry No. 110703-94-1
ChEMBL Ligand CHEMBL10372
DrugBank Ligand DB08772
GtoPdb PubChem SID 178103991
PubChem CID 1613
RCSB PDB Ligand ZST
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SynPHARM 80084 (in complex with aldo-keto reductase family 1 member B)