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    Tonabersat

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: 175013-84-0, Sb-220453, Sb 220453, Tonabersate, Tonabersat [inn:ban], Unii-2xd9773zmn
    Molecular Formula
    C20H19ClFNO4
    Molecular Weight
    391.8  g/mol
    InChI Key
    XLIIRNOPGJTBJD-ROUUACIJSA-N
    FDA UNII
    2XD9773ZMN
    TONABERSAT is a small molecule drug with a maximum clinical trial phase of II (across all indications) and has 2 investigational indications.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(3S,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chloro-4-fluorobenzamide
    2.1.2 InChI
    InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1
    2.1.3 InChI Key
    XLIIRNOPGJTBJD-ROUUACIJSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    2XD9773ZMN
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 6-acetyl-4-(3-chloro-4-fluorobenzoylamino)-3,4-dihydro-2,2-dimethyl-2h-benzo(b)pyran-3-ol

    2. Sb 220453

    3. Sb-220453

    2.3.2 Depositor-Supplied Synonyms

    1. 175013-84-0

    2. Sb-220453

    3. Sb 220453

    4. Tonabersate

    5. Tonabersat [inn:ban]

    6. Unii-2xd9773zmn

    7. 2xd9773zmn

    8. Tonabersat [inn]

    9. N-((3s,4s)-6-acetyl-3-hydroxy-2,2-dimethylchroman-4-yl)-3-chloro-4-fluorobenzamide

    10. Tonabersat [who-dd]

    11. N-[(3s,4s)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chloro-4-fluorobenzamide

    12. Benzamide, N-[(3s,4s)-6-acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2h-1-benzopyran-4-yl]-3-chloro-4-fluoro-

    13. Dtxsid40169923

    14. 6-acetyl-4-(3-chloro-4-fluorobenzoylamino)-3,4-dihydro-2,2-dimethyl-2h-benzo(b)pyran-3-ol

    15. 2h-benzo(b)pyran-3-ol, 6-acetyl-4-(3-chloro-4-fluorobenzoylamino)-3,4-dihydro-2,2-dimethyl-

    16. N-[(3s,4s)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydro-2h-1-benzopyran-4-yl]-3-chloro-4-fluorobenzamide

    17. Usl-260

    18. Tonabersatum

    19. N-((3s,4s)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydro-2h-1-benzopyran-4-yl)-3-chloro-4-fluorobenzamide

    20. N-[(3s,4s)-6-acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2h-1-benzopyran-4-yl]-3-chloro-4-fluoro-benzamide

    21. Chembl318191

    22. Schembl5917016

    23. Dtxcid9092414

    24. Tonabersat, >=98% (hplc)

    25. Xliirnopgjtbjd-rouuacijsa-n

    26. Ex-a11063

    27. Mfcd00944458

    28. Akos015994581

    29. Cs-0676

    30. Db06578

    31. Es-0039

    32. Ncgc00379030-01

    33. Hy-15204

    34. Sb220453

    35. Db-371002

    36. Ns00069336

    37. Brd-k36970462-001-01-6

    38. Q27255763

    39. (3s,4s)-6-acetyl-4-(3-chloro-4-fluorobenzamido)-3,4-dihydro-2,2-dimethyl-3-hydroxy-2h-1-benzopyran

    40. (3s-cis)-n-(6-acetyl-3,4-dihydro-3-hydroxy-2,2 -(dimethyl-d6)-2h-1-benzopyran-4-yl)-3-chloro-4-fluorobenzamide

    2.4 Create Date
    2006-07-28
    3 Chemical and Physical Properties
    Molecular Weight 391.8 g/mol
    Molecular Formula C20H19ClFNO4
    XLogP32.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area75.6
    Heavy Atom Count27
    Formal Charge0
    Complexity586
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Investigated for use/treatment in migraine and cluster headaches.