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    Elismetrep

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    2D Structure
    Also known as: Elismetrep [inn], Elismetrep [usan], Kib8v5ur7d, Mt-8554, 1400699-64-0, 4-(((4-cyclopropyl-3-isoquinolinyl)((4-(trifluoromethoxy)phenyl)methyl)amino)sulfonyl)benzoic acid
    Molecular Formula
    C27H21F3N2O5S
    Molecular Weight
    542.5  g/mol
    InChI Key
    CWEFDWIKLABKBX-UHFFFAOYSA-N
    FDA UNII
    KIB8V5UR7D
    Elismetrep is under investigation in clinical trial NCT02429102 (A Study to Investigate the Safety, Tolerability and Pharmacokinetics of MT-8554 in Healthy Subjects).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
    2.1.2 InChI
    InChI=1S/C27H21F3N2O5S/c28-27(29,30)37-21-11-5-17(6-12-21)16-32(38(35,36)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34)
    2.1.3 InChI Key
    CWEFDWIKLABKBX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC1C2=C(N=CC3=CC=CC=C32)N(CC4=CC=C(C=C4)OC(F)(F)F)S(=O)(=O)C5=CC=C(C=C5)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    KIB8V5UR7D
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Elismetrep [inn]

    2. Elismetrep [usan]

    3. Kib8v5ur7d

    4. Mt-8554

    5. 1400699-64-0

    6. 4-(((4-cyclopropyl-3-isoquinolinyl)((4-(trifluoromethoxy)phenyl)methyl)amino)sulfonyl)benzoic Acid

    7. Benzoic Acid, 4-(((4-cyclopropyl-3-isoquinolinyl)((4-(trifluoromethoxy)phenyl)methyl)amino)sulfonyl)-

    8. Elismetrep (usan/inn)

    9. Elismetrep [usan:inn]

    10. Unii-kib8v5ur7d

    11. Gtpl9774

    12. Chembl3682589

    13. Schembl12490163

    14. Bdbm151677

    15. Bcp30294

    16. Who 10708

    17. Db15287

    18. Example 104 [wo2012124825]

    19. D11448

    20. Us8987445, 104

    21. 4-((4-cyclopropylisoquinolin-3-yl) (4-(trifluoromethoxy) Benzyl) Sulfamoyl) Benzoic Acid

    22. 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic Acid

    2.4 Create Date
    2012-10-30
    3 Chemical and Physical Properties
    Molecular Weight 542.5 g/mol
    Molecular Formula C27H21F3N2O5S
    XLogP36.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count8
    Exact Mass542.11232743 g/mol
    Monoisotopic Mass542.11232743 g/mol
    Topological Polar Surface Area105 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity922
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1