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    Caficrestat

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    2D Structure
    Also known as: 1355612-71-3, Caficrestat, At-001, Caficrestat [usan], E8i3o45ddu, 2-[5-oxo-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-yl]acetic acid
    Molecular Formula
    C17H10F3N5O3S
    Molecular Weight
    421.4  g/mol
    InChI Key
    YRGPAXAVTDMKDK-UHFFFAOYSA-N
    FDA UNII
    E8I3O45DDU
    AT-001 is under investigation in clinical trial NCT03062384 (AT-001 for Long-term Preservation of Brain Health in Aging).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[5-oxo-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-yl]acetic acid
    2.1.2 InChI
    InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)
    2.1.3 InChI Key
    YRGPAXAVTDMKDK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CN3C(=O)C4=NC=CN=C4C(=N3)CC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    E8I3O45DDU
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (8-oxo-7-((5-(trifluoromethyl)-1,3-benzothiazol-2-yl)methyl)-7,8- Dihydropyrazino(2,3-d)pyridazin-5-yl)acetic Acid

    2. 7,8-dihydro-8-oxo-7-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)pyrazino(2,3-d)pyridazine-5-acetic Acid

    3. At-001

    4. At001

    5. Caficrestat

    2.3.2 Depositor-Supplied Synonyms

    1. 1355612-71-3

    2. Caficrestat

    3. At-001

    4. Caficrestat [usan]

    5. E8i3o45ddu

    6. 2-[5-oxo-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-yl]acetic Acid

    7. 7,8-dihydro-8-oxo-7-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)pyrazino(2,3-d)pyridazine-5-acetic Acid

    8. Pyrazino(2,3-d)pyridazine-5-acetic Acid, 7,8-dihydro-8-oxo-7-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)-

    9. Pyrazino[2,3-d]pyridazine-5-acetic Acid, 7,8-dihydro-8-oxo-7-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]-

    10. Caficrestat [inn]

    11. Unii-e8i3o45ddu

    12. Schembl359604

    13. At 001 [who-dd]

    14. Chembl4297455

    15. Yrgpaxavtdmkdk-uhfffaoysa-n

    16. At001

    17. Ex-a4257

    18. Who 11609

    19. Akos030526447

    20. Cs-5128

    21. Db15121

    22. Ncgc00484072-01

    23. Hy-18967

    24. Ms-27395

    25. F85302

    26. A927584

    27. (8-oxo-7-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic Acid

    28. 2-(8-oxo-7-((5-(trifluoromethyl)benzo(d)thiazol-2-yl)methyl)-7,8-dihydropyrazino(2,3-d)pyridazin-5-yl) Acetic Acid

    29. 2-(8-oxo-7-((5-(trifluoromethyl)benzo[d]thiazol-2-yl)methyl)-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic Acid

    2.4 Create Date
    2012-02-27
    3 Chemical and Physical Properties
    Molecular Weight 421.4 g/mol
    Molecular Formula C17H10F3N5O3S
    XLogP32.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area137
    Heavy Atom Count29
    Formal Charge0
    Complexity706
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1