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    Govorestat

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    DIGITAL CONTENT

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    2D Structure
    Also known as: At-007, 2170729-29-8, Govorestat, At007, Govorestat [usan], 6jlq8k35kk
    Molecular Formula
    C17H10F3N3O3S2
    Molecular Weight
    425.4  g/mol
    InChI Key
    ORQGHAJIWGGFJK-UHFFFAOYSA-N
    FDA UNII
    6JLQ8K35KK
    Gavorestat is under investigation in clinical trial NCT04902781 (Clinical Benefit, Safety, PK and PD Study of AT-007 in Pediatric Subjects With Classic Galactosemia).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid
    2.1.2 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)
    2.1.3 InChI Key
    ORQGHAJIWGGFJK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CN3C(=O)C4=CSC=C4C(=N3)CC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    6JLQ8K35KK
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. At-007

    2. 2170729-29-8

    3. Govorestat

    4. At007

    5. Govorestat [usan]

    6. 6jlq8k35kk

    7. 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic Acid

    8. Gavorestat

    9. Govorestat [inn]

    10. Unii-6jlq8k35kk

    11. Chembl4650327

    12. Schembl19747408

    13. Ex-a3180

    14. Mfcd32263046

    15. Who 11608

    16. Zb1621

    17. Akos037649079

    18. Ac-36354

    19. Bs-16512

    20. Hy-129586

    21. Cs-0106794

    22. D81255

    23. (4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4- Dihydrothieno[3,4-d]pyridazin-1-yl)acetic Acid

    24. Thieno[3,4-d]pyridazine-1-acetic Acid, 3,4-dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]-

    2.4 Create Date
    2018-01-29
    3 Chemical and Physical Properties
    Molecular Weight 425.4 g/mol
    Molecular Formula C17H10F3N3O3S2
    XLogP33.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count4
    Exact Mass425.01156802 g/mol
    Monoisotopic Mass425.01156802 g/mol
    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
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