govorestat   Click here for help

GtoPdb Ligand ID: 13307

Synonyms: AT-007 | AT007
PDB Ligand
Compound class: Synthetic organic
Comment: Govorestat (AT-007) is anorally active, CNS penetrant aldose reductase inhibitor [2]. It blocks the conversion of galactose into toxic galactitol in patients with inherited galactosemia.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 132.93
Molecular weight 425.41
XLogP 1.73
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES C1=CC2=C(C=C1C(F)(F)F)N=C(CN3C(=O)C4=CSC=C4C(=N3)CC(=O)O)S2
Isomeric SMILES C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CN3C(=O)C4=CSC=C4C(=N3)CC(=O)O
InChI InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25)
InChI Key ORQGHAJIWGGFJK-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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]thieno[3,4-d]pyridazin-1-yl]acetic acid
International Nonproprietary Names Click here for help
INN number INN
11608 govorestat
Synonyms Click here for help
AT-007 | AT007
Database Links Click here for help
CAS Registry No. 2170729-29-8 (source: WHO INN record)
ChEMBL Ligand CHEMBL4650327
GtoPdb PubChem SID 496703277
PubChem CID 132260161
RCSB PDB Ligand XYK
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