zenarestat   Click here for help

GtoPdb Ligand ID: 7418

Synonyms: FK-366 | FR-74366
PDB Ligand
Compound class: Synthetic organic
Comment: Zenarestat 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 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 81.3
Molecular weight 439.96
XLogP 4.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Brc1ccc(c(c1)F)Cn1c(=O)c2ccc(cc2n(c1=O)CC(=O)O)Cl
Isomeric SMILES Brc1ccc(c(c1)F)Cn1c(=O)c2ccc(cc2n(c1=O)CC(=O)O)Cl
InChI InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
InChI Key SXONDGSPUVNZLO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxoquinazolin-1-yl]acetic acid
International Nonproprietary Names Click here for help
INN number INN
6748 zenarestat
Synonyms Click here for help
FK-366 | FR-74366
Database Links Click here for help
CAS Registry No. 112733-06-9
ChEMBL Ligand CHEMBL10413
DrugBank Ligand DB02132
GtoPdb PubChem SID 178103990
PubChem CID 5724
RCSB PDB Ligand ZES
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SynPHARM 80085 (in complex with aldo-keto reductase family 1 member B)
Wikipedia Zenarestat