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AT-007

CAT: 0931-T10393-03Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T10393-03Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2170729-29-8
Target
Reductase
Related Pathways
Metabolism, Endocrinology/Hormones
Purity
0.9936
Bioactivity
AT-007 is an orally active CNS penetrant Aldose Reductase inhibitor for the treatment of Galactosemia (IC50: 100 pM) . It reduces toxic galactitol levels and prevents disease complications in GALT deficiency rats.
Smiles
OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2cscc12
Molecular Formula
C17H10F3N3O3S2
Molecular Weight
425.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(4-Oxo-3-((5-(trifluoromethyl)-1,3-benzothiazol-2-yl)methyl)thieno(3,4-d)pyridazin-1-yl)acetic acid

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

CAS Number2170729-29-8
PubChem CID132260161
IUPAC Name2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid
Molecular FormulaC17H10F3N3O3S2
Molecular Weight425.4
XLogP3.2
Topological Polar Surface Area139
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity690
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)
InChIKey
ORQGHAJIWGGFJK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-Oxo-3-((5-(trifluoromethyl)-1,3-benzothiazol-2-yl)methyl)thieno(3,4-d)pyridazin-1-yl)acetic acid
CAS: 2170729-29-8
CID: 132260161
Formula: C17H10F3N3O3S2
MW: 425.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.4
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass425.01156802
Monoisotopic Mass425.01156802
Topological Polar Surface Area139 Ų
Heavy Atom Count28
Formal Charge0
Complexity690
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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