NAV

Gavorestat

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Gavorestat
DrugBank Accession Number
DB16707
Background

Gavorestat is under investigation in clinical trial NCT04902781 (Clinical Benefit, Safety, PK and PD Study of AT-007 in Pediatric Subjects With Classic Galactosemia).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 425.4
Monoisotopic: 425.011568031
Chemical Formula
C17H10F3N3O3S2
Synonyms
  • 2-(4-Oxo-3-((5-(Trifluoromethyl)Benzo[D]Thiazol-2-Yl)Methyl)-3,4-Dihydrothieno[3,4-D]Pyridazin-1-Yl)Acetic Acid
  • AT-007
  • AT007
  • Gavorestat
External IDs
  • AT-007
  • AT007
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAldose reductase
inhibitor
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
6JLQ8K35KK
CAS number
2170729-29-8
InChI Key
ORQGHAJIWGGFJK-UHFFFAOYSA-N
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)
IUPAC Name
2-(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3H,4H-thieno[3,4-d]pyridazin-1-yl)acetic acid
SMILES
OC(=O)CC1=NN(CC2=NC3=CC(=CC=C3S2)C(F)(F)F)C(=O)C2=CSC=C12

References

General References
Not Available
ChemSpider
81409264
ChEMBL
CHEMBL4650327
PDBe Ligand
XYK
PDB Entries
8fh9

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3Active Not RecruitingTreatmentClassic Galactosemia1
2, 3Active Not RecruitingTreatmentClassic Galactosemia1
2, 3Active Not RecruitingTreatmentHereditary Neuropathy Caused by SORD Deficiency1
1, 2CompletedTreatmentClassic Galactosemia1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0021 mg/mLALOGPS
logP3.17ALOGPS
logP3.36Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)3.69Chemaxon
pKa (Strongest Basic)2.29Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area82.86 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity95.33 m3·mol-1Chemaxon
Polarizability37.14 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0000900000-c0ef3f4217a0874962f2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-0006900000-5cccf6efb18d3eb7220a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-0094600000-1b61402978c909909de7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-cd60a2d394cde43ce0ff
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1293300000-23b50df73b3bd8fb41bd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0930100000-ad66be5486cc17fa2057
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Aldose reductase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Glyceraldehyde oxidoreductase activity
Specific Function
Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
Gene Name
AKR1B1
Uniprot ID
P15121
Uniprot Name
Aldose reductase
Molecular Weight
35853.125 Da

Drug created at July 19, 2021 21:15 / Updated at April 15, 2023 22:28