AK198   Click here for help

GtoPdb Ligand ID: 8637

PDB Ligand
Compound class: Synthetic organic
Comment: AK198 is an aldose reductase probe compound [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 3
Rotatable bonds 7
Topological polar surface area 101.65
Molecular weight 352.06
XLogP 2.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(cc1F)N
Isomeric SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(cc1F)N
InChI InChI=1S/C16H14ClFN2O4/c17-10-2-4-12(14(5-10)24-8-15(21)22)16(23)20-7-9-1-3-11(19)6-13(9)18/h1-6H,7-8,19H2,(H,20,23)(H,21,22)
InChI Key GFJYPJDGRCZNDI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-[(4-amino-2-fluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid
Database Links Click here for help
GtoPdb PubChem SID 252166837
PubChem CID 91820714
RCSB PDB Ligand I98
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SynPHARM 82516 (in complex with aldo-keto reductase family 1 member B)