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    Telotristat

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1033805-28-5, Lp-778902, 381v4fcv2z, Lp 778902, (2s)-2-amino-3-[4-[2-amino-6-[(1r)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid, (2s)-2-amino-3-(4-{2-amino-6-[(1r)-1-[4-chloro-2-(3-methyl-1h-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoic acid
    Molecular Formula
    C25H22ClF3N6O3
    Molecular Weight
    546.9  g/mol
    InChI Key
    NCLGDOBQAWBXRA-PGRDOPGGSA-N
    FDA UNII
    381V4FCV2Z
    A tryptophan hydroxylase inhibitor. [Telotristat ethyl] (brand name Xermelo) is a prodrug of telotristat.
    Telotristat is a Tryptophan Hydroxylase Inhibitor. The mechanism of action of telotristat is as a Tryptophan Hydroxylase Inhibitor.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
    2.1.2 InChI
    InChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18-,22+/m0/s1
    2.1.3 InChI Key
    NCLGDOBQAWBXRA-PGRDOPGGSA-N
    2.1.4 Canonical SMILES
    CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)C(C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)CC(C(=O)O)N)N
    2.1.5 Isomeric SMILES
    CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)[C@H](C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)C[C@@H](C(=O)O)N)N
    2.2 Other Identifiers
    2.2.1 UNII
    381V4FCV2Z
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Lx1606

    2. Telotristat Etiprate

    2.3.2 Depositor-Supplied Synonyms

    1. 1033805-28-5

    2. Lp-778902

    3. 381v4fcv2z

    4. Lp 778902

    5. (2s)-2-amino-3-[4-[2-amino-6-[(1r)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic Acid

    6. (2s)-2-amino-3-(4-{2-amino-6-[(1r)-1-[4-chloro-2-(3-methyl-1h-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoic Acid

    7. (s)-2-amino-3-(4-(2-amino-6-((r)-1-(4-chloro-2-(3-methyl-1h-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoic Acid

    8. Telotristat [usan]

    9. Telotristat [usan:inn]

    10. Unii-381v4fcv2z

    11. Telotristat [mi]

    12. Telotristat [inn]

    13. Telotristat (usan/inn)

    14. Telotristat, Lp778902

    15. Telotristat [who-dd]

    16. Schembl612353

    17. Chembl2103855

    18. Dtxsid60145805

    19. Chebi:177736

    20. Ex-a1620

    21. Bdbm50145648

    22. Hy-13055b

    23. Mfcd20528907

    24. Zinc84758235

    25. Db14218

    26. Ncgc00485953-01

    27. Ac-35764

    28. B3247

    29. D09973

    30. Q27256725

    31. Lp778902;lp 778902;lp-778902

    32. (2s)-2-amino-3-[4-[2-amino-6-[(1r)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-triluoroethoxy]pyrimidin-4-yl]phenyl]propanoic Acid

    33. 2s)-2-amino-3-(4-(2-amino-6-(((1r)-1-(4-chloro-2-(3-methyl-1h-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethyl)oxy)pyrimidin-4-yl)phenyl)propanoic Acid

    34. 4-(2-amino-6-((1r)-1-(4-chloro-2-(3-methyl-1h-pyrazol-1-yl)phenyl)-2,2,2- Trifluoroethoxy)pryrimidin-4-yl)-l-phenylalanine

    35. L-phenylalanine, 4-(2-amino-6-((1r)-1-(4-chloro-2-(3-methyl-1h-pyrazol-1-yl)phenyl)- 2,2,2-trifluoroethoxy)-4-pryrimidinyl)-

    2.4 Create Date
    2008-11-17
    3 Chemical and Physical Properties
    Molecular Weight 546.9 g/mol
    Molecular Formula C25H22ClF3N6O3
    XLogP32.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count8
    Exact Mass546.1394008 g/mol
    Monoisotopic Mass546.1394008 g/mol
    Topological Polar Surface Area142 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity790
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 FDA Pharmacological Classification
    4.1.1 Active Moiety
    TELOTRISTAT
    4.1.2 FDA UNII
    381V4FCV2Z
    4.1.3 Pharmacological Classes
    Mechanisms of Action [MoA] - Tryptophan Hydroxylase Inhibitors
    4.2 ATC Code

    A - Alimentary tract and metabolism

    A16 - Other alimentary tract and metabolism products

    A16A - Other alimentary tract and metabolism products

    A16AX - Various alimentary tract and metabolism products

    A16AX15 - Telotristat