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    Technical details about MDL-101, learn more about the structure, uses, toxicity, action, side effects and more

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    MDL-101

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass

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    2D Structure
    1. Also known as: Mdl-101628, Mdl 101628, Mdl-101,628, 142589-11-5, Pyrido(2,1-a)(2)benzazepine-4-carboxylic acid, 1,2,3,4,6,7,8,12b-octahydro-7-(((2r)-2-mercapto-1-oxo-3-phenylpropyl)amino)-6-oxo-, (4s,7s,12br)-
    Molecular Formula
    C24H26N2O4S
    Molecular Weight
    438.5  g/mol
    InChI Key
    RIWRWPXUDHZKIO-JSXRDJHFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S,7S,12bR)-6-oxo-7-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
    2.1.2 InChI
    InChI=1S/C24H26N2O4S/c27-22(21(31)13-15-7-2-1-3-8-15)25-18-14-16-9-4-5-10-17(16)19-11-6-12-20(24(29)30)26(19)23(18)28/h1-5,7-10,18-21,31H,6,11-14H2,(H,25,27)(H,29,30)/t18-,19+,20-,21+/m0/s1
    2.1.3 InChI Key
    RIWRWPXUDHZKIO-JSXRDJHFSA-N
    2.1.4 Canonical SMILES
    C1CC2C3=CC=CC=C3CC(C(=O)N2C(C1)C(=O)O)NC(=O)C(CC4=CC=CC=C4)S
    2.1.5 Isomeric SMILES
    C1C[C@@H]2C3=CC=CC=C3C[C@@H](C(=O)N2[C@@H](C1)C(=O)O)NC(=O)[C@@H](CC4=CC=CC=C4)S
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Mdl 100,173

    2. Mdl 100173

    3. Mdl 101,628

    4. Mdl 101628

    5. Mdl-100,173

    6. Mdl-100173

    7. Mdl-101,628

    8. Mdl-101628

    2.2.2 Depositor-Supplied Synonyms

    1. Mdl-101628

    2. Mdl 101628

    3. Mdl-101,628

    4. 142589-11-5

    5. Pyrido(2,1-a)(2)benzazepine-4-carboxylic Acid, 1,2,3,4,6,7,8,12b-octahydro-7-(((2r)-2-mercapto-1-oxo-3-phenylpropyl)amino)-6-oxo-, (4s,7s,12br)-

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 438.5 g/mol
    Molecular Formula C24H26N2O4S
    XLogP33.5
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass438.16132849 g/mol
    Monoisotopic Mass438.16132849 g/mol
    Topological Polar Surface Area87.7 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity681
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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