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    Technical details about KLS-13019, learn more about the structure, uses, toxicity, action, side effects and more

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    KLS-13019

    DEVELOPMENTS

    PharmaCompass

    Inke S.A: APIs manufacturing plant.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    1. Also known as: Chembl3809216, Schembl16903728, Dtxsid301336530
    Molecular Formula
    C22H29NO3
    Molecular Weight
    355.5  g/mol
    InChI Key
    VWVIOABMCXYUAS-RBUKOAKNSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[3-[[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl]azetidin-1-yl]ethanone
    2.1.2 InChI
    InChI=1S/C22H29NO3/c1-13(2)18-6-5-14(3)7-19(18)22-20(25)9-16(10-21(22)26)8-17-11-23(12-17)15(4)24/h7,9-10,17-19,25-26H,1,5-6,8,11-12H2,2-4H3/t18-,19+/m0/s1
    2.1.3 InChI Key
    VWVIOABMCXYUAS-RBUKOAKNSA-N
    2.1.4 Canonical SMILES
    CC1=CC(C(CC1)C(=C)C)C2=C(C=C(C=C2O)CC3CN(C3)C(=O)C)O
    2.1.5 Isomeric SMILES
    CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2O)CC3CN(C3)C(=O)C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Chembl3809216

    2. Schembl16903728

    3. Dtxsid301336530

    2.3 Create Date
    2015-07-27
    3 Chemical and Physical Properties
    Molecular Weight 355.5 g/mol
    Molecular Formula C22H29NO3
    XLogP33.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass355.21474379 g/mol
    Monoisotopic Mass355.21474379 g/mol
    Topological Polar Surface Area60.8 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity566
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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