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    Technical details about Emzadirib, learn more about the structure, uses, toxicity, action, side effects and more

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    Emzadirib

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: B7am3x83zo, 2301085-04-9, Unii-b7am3x83zo, Carbamic acid, n-(3-(((1,1-dimethylethyl)amino)sulfonyl)-4-(2-(trans-4-(((1-methylethoxy)carbonyl)amino)cyclohexyl)-5-thiazolyl)phenyl)-, 1-methylethyl ester, Emzadirib, Carbamic acid, n-[3-[[(1,1-dimethylethyl)amino]sulfonyl]-4-[2-[trans-4-[[(1-methylethoxy)carbonyl]amino]cyclohexyl]-5-thiazolyl]phenyl]-, 1-methylethyl ester
    Molecular Formula
    C27H40N4O6S2
    Molecular Weight
    580.8  g/mol
    InChI Key
    OVXFEICGTUUFPE-UHFFFAOYSA-N
    FDA UNII
    B7AM3X83ZO
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
    2.1.2 InChI
    InChI=1S/C27H40N4O6S2/c1-16(2)36-25(32)29-19-10-8-18(9-11-19)24-28-15-22(38-24)21-13-12-20(30-26(33)37-17(3)4)14-23(21)39(34,35)31-27(5,6)7/h12-19,31H,8-11H2,1-7H3,(H,29,32)(H,30,33)
    2.1.3 InChI Key
    OVXFEICGTUUFPE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)OC(=O)NC1CCC(CC1)C2=NC=C(S2)C3=C(C=C(C=C3)NC(=O)OC(C)C)S(=O)(=O)NC(C)(C)C
    2.2 Other Identifiers
    2.2.1 UNII
    B7AM3X83ZO
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. B7am3x83zo

    2. 2301085-04-9

    3. Unii-b7am3x83zo

    4. Carbamic Acid, N-(3-(((1,1-dimethylethyl)amino)sulfonyl)-4-(2-(trans-4-(((1-methylethoxy)carbonyl)amino)cyclohexyl)-5-thiazolyl)phenyl)-, 1-methylethyl Ester

    5. Emzadirib

    6. Carbamic Acid, N-[3-[[(1,1-dimethylethyl)amino]sulfonyl]-4-[2-[trans-4-[[(1-methylethoxy)carbonyl]amino]cyclohexyl]-5-thiazolyl]phenyl]-, 1-methylethyl Ester

    7. Emzadirib [usan]

    8. Schembl20789147

    9. Schembl20789150

    10. Schembl20789280

    11. Schembl20807298

    12. Schembl20809820

    13. Cyt0851

    14. Cyt 0851 [who-dd]

    15. Cyt-0851

    16. Akos040736545

    17. Ms-30423

    18. Hy-111887

    19. Cs-0093346

    20. 1-methylethyl N-[3-[[(1,1-dimethylethyl)amino]sulfonyl]-4-[2-[trans-4-[[(1-methylethoxy)carbonyl]amino]cyclohexyl]-5-thiazolyl]phenyl]carbamate

    2.4 Create Date
    2019-03-23
    3 Chemical and Physical Properties
    Molecular Weight 580.8 g/mol
    Molecular Formula C27H40N4O6S2
    XLogP34.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count11
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area172
    Heavy Atom Count39
    Formal Charge0
    Complexity926
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1