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    Epetraborole

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1093643-37-8, Gsk-2251052, Epetraborole [inn], An3365, Gsk2251052, An-3365
    Molecular Formula
    C11H16BNO4
    Molecular Weight
    237.06  g/mol
    InChI Key
    FXQIIDINBDJDKL-SNVBAGLBSA-N
    FDA UNII
    6MC93Z2DF9
    Epetraborole has been used in trials studying the treatment of Infections, Bacterial, Infections, Intestinal, Infections, Urinary Tract, and Community-acquired Infection.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
    2.1.2 InChI
    InChI=1S/C11H16BNO4/c13-7-10-8-3-1-4-9(16-6-2-5-14)11(8)12(15)17-10/h1,3-4,10,14-15H,2,5-7,13H2/t10-/m1/s1
    2.1.3 InChI Key
    FXQIIDINBDJDKL-SNVBAGLBSA-N
    2.1.4 Canonical SMILES
    B1(C2=C(C=CC=C2OCCCO)C(O1)CN)O
    2.1.5 Isomeric SMILES
    B1(C2=C(C=CC=C2OCCCO)[C@H](O1)CN)O
    2.2 Other Identifiers
    2.2.1 UNII
    6MC93Z2DF9
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-(aminomethyl)-7-(3-hydroxypropoxy)-1-hydroxy-1,3-dihydro-2,1-benzoxaborole

    2. Gsk052

    3. Gsk2251052

    2.3.2 Depositor-Supplied Synonyms

    1. 1093643-37-8

    2. Gsk-2251052

    3. Epetraborole [inn]

    4. An3365

    5. Gsk2251052

    6. An-3365

    7. (s)-3-(aminomethyl)-7-(3-hydroxypropoxy)benzo[c][1,2]oxaborol-1(3h)-ol

    8. 6mc93z2df9

    9. 3-[[(3s)-3-(aminomethyl)-1-hydroxy-3h-2,1-benzoxaborol-7-yl]oxy]propan-1-ol

    10. 1-propanol, 3-(((3s)-3-(aminomethyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborol-7-yl)oxy)-

    11. Unii-6mc93z2df9

    12. Gsk 2251052

    13. An3365; Epetraborole

    14. Epetraborole [who-dd]

    15. Schembl1498692

    16. Chembl3549142

    17. Dtxsid20148913

    18. Bcp18025

    19. Ex-a2426

    20. Zinc198027014

    21. Db11744

    22. Ac-35364

    23. Ac-36068

    24. Q27265149

    25. (3s)-3-(aminomethyl)-7-(3-hydroxypropoxy)-1,3-dihydro-2,1-benzoxaborol-1-ol

    2.4 Create Date
    2010-08-09
    3 Chemical and Physical Properties
    Molecular Weight 237.06 g/mol
    Molecular Formula C11H16BNO4
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass237.1172382 g/mol
    Monoisotopic Mass237.1172382 g/mol
    Topological Polar Surface Area84.9 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity244
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1