TOLRESTAT

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Synonyms
Status
Molecule Category Free-form
ATC A10XA01
UNII 0T93LG5NMK
EPA CompTox DTXSID6048834

Structure

InChI Key LUBHDINQXIHVLS-UHFFFAOYSA-N
Smiles COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F
InChI
InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14F3NO3S
Molecular Weight 357.35
AlogP 3.56
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 49.77
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

Mechanism of Action Action Reference
Aldose reductase inhibitor INHIBITOR PubMed PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 2-950 - 50 16.4-98
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 35 - - -
Canis lupus familiaris
- 23.9 - - -
Homo sapiens
- 10-720 - 50 -
Ovis aries
- - - - 16.4
Rattus norvegicus
- 2-950 - - 7-94
Sus scrofa
- 30 - - -

Target Conservation

Protein: Aldose reductase
Description: Aldo-keto reductase family 1 member B1
Organism : Homo sapiens
P15121 ENSG00000085662

Cross References

Resources Reference
ChEBI 48549
ChEMBL CHEMBL436
DrugBank DB02383
DrugCentral 2704
FDA SRS 0T93LG5NMK
Guide to Pharmacology 7404
KEGG C01621
PDB TOL
PubChem 53359
SureChEMBL SCHEMBL49326
ZINC ZINC000003780343
CONTENTS