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    Devimistat

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Cpi-613, 95809-78-2, Devimistat, Cpi 613, 6,8-bis(benzylsulfanyl)octanoic acid, Mls006010202
    Molecular Formula
    C22H28O2S2
    Molecular Weight
    388.6  g/mol
    InChI Key
    ZYRLHJIMTROTBO-UHFFFAOYSA-N
    FDA UNII
    E76113IR49
    Devimistat is a racemic mixture of the enantiomers of a synthetic alpha-lipoic lipoic acid analogue with potential chemopreventive and antineoplastic activities. Although the exact mechanism of action is unknown, devimistat has been shown to inhibit metabolic and regulatory processes required for cell growth in solid tumors. Both enantiomers in the racemic mixture exhibit antineoplastic activity.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6,8-bis(benzylsulfanyl)octanoic acid
    2.1.2 InChI
    InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)
    2.1.3 InChI Key
    ZYRLHJIMTROTBO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)CSCCC(CCCCC(=O)O)SCC2=CC=CC=C2
    2.2 Other Identifiers
    2.2.1 UNII
    E76113IR49
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Cpi 613

    2. Cpi-613

    3. Cpi613

    4. Devimistat

    2.3.2 Depositor-Supplied Synonyms

    1. Cpi-613

    2. 95809-78-2

    3. Devimistat

    4. Cpi 613

    5. 6,8-bis(benzylsulfanyl)octanoic Acid

    6. Mls006010202

    7. Cpi613

    8. Schembl1062218

    9. Mfcd22420826

    10. E76113ir49

    11. 6,8-bis[(phenylmethyl)thio]octanoic Acid

    12. Octanoic Acid, 6,8-bis((phenylmethyl)thio)-

    13. Octanoic Acid, 6,8-bis[(phenylmethyl)thio]-

    14. Unii-e76113ir49

    15. Devimistat [inn]

    16. Devimistat [who-dd]

    17. 6,8-bis(benzylthio)octanoicacid

    18. Chembl3186849

    19. Dtxsid70914807

    20. Hms3656l06

    21. Hms3873f13

    22. 6,8-bis(benzylthio)-octanoic Acid

    23. Bcp04663

    24. Ex-a2043

    25. Nsc766888

    26. S2776

    27. Akos025142095

    28. Bcp9000552

    29. Ccg-268505

    30. Cs-0961

    31. Db12109

    32. Nsc-766888

    33. Ncgc00344764-01

    34. Ac-32929

    35. As-16613

    36. Hy-15453

    37. Smr004701300

    38. Sy234319

    39. Bcp0726000030

    40. 6,8-bis-benzylsulfanyl-octanoic Acid

    41. Sw220297-1

    42. (+/-)-6,8-bis(benzylthio)octanoic Acid

    43. 6,8-bis(benzylthio)octanoic Acid, (+/-)-

    44. J-518174

    45. 6,8-bis(benzylthio)-octanoic Acid, >=98% (hplc)

    46. Q27276958

    47. Rac-(6r)-6,8-bis(benzylsulfanyl)octanoic Acid

    2.4 Create Date
    2008-04-28
    3 Chemical and Physical Properties
    Molecular Weight 388.6 g/mol
    Molecular Formula C22H28O2S2
    XLogP35.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count13
    Exact Mass388.15307248 g/mol
    Monoisotopic Mass388.15307248 g/mol
    Topological Polar Surface Area87.9 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity363
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1