TOLRESTAT

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: A10XA01
UNII: 0T93LG5NMK

Structure
InChI Key LUBHDINQXIHVLS-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Aldose reductase inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 2-1000 - 22000 65-98
Enzyme Transferase
- - - - 16.95-26.44
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 2.63-8.32
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 185300 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 48549
ChEMBL CHEMBL436
DrugBank DB02383
DrugCentral 2704
EPA CompTox DTXSID6048834
FDA SRS 0T93LG5NMK
Guide to Pharmacology 7404
KEGG C01621
PDB TOL
PubChem 53359
SureChEMBL SCHEMBL49326
ZINC ZINC000003780343
CONTENTS