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    4-Des-Dimethylaminotetracycline

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Cmt-1, 4-dedimethylaminotetracycline, 2444-65-7, Chembl3622800, 4-des-dimethylaminotetracycline, 4-de-dimethylaminotetracycline
    Molecular Formula
    C20H19NO8
    Molecular Weight
    401.4  g/mol
    InChI Key
    XCCHQGIGHCRZOS-KBKZQPOHSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
    2.1.2 InChI
    InChI=1S/C20H19NO8/c1-19(28)8-3-2-4-10(22)12(8)15(24)13-9(19)5-7-6-11(23)14(18(21)27)17(26)20(7,29)16(13)25/h2-4,7,9,22,24,26,28-29H,5-6H2,1H3,(H2,21,27)/t7-,9-,19+,20-/m0/s1
    2.1.3 InChI Key
    XCCHQGIGHCRZOS-KBKZQPOHSA-N
    2.1.4 Canonical SMILES
    CC1(C2CC3CC(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)O
    2.1.5 Isomeric SMILES
    C[C@@]1([C@H]2C[C@H]3CC(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 4-de-dimethylaminotetracycline

    2. 4-dedimethylaminotetracycline

    3. 4-des-dimethylaminotetracycline

    4. Cmt-1

    2.2.2 Depositor-Supplied Synonyms

    1. Cmt-1

    2. 4-dedimethylaminotetracycline

    3. 2444-65-7

    4. Chembl3622800

    5. 4-des-dimethylaminotetracycline

    6. 4-de-dimethylaminotetracycline

    7. 4-de(dimethylamino)tetracycline

    8. Schembl2614027

    9. Bdbm170149

    10. Zinc4879584

    11. Bdbm50124122

    12. (4as,5as,6s,12ar)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

    13. 2-naphthacenecarboxamide, 1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4as-(4aalpha,5aalpha,6beta,12aalpha))-

    2.3 Create Date
    2011-12-26
    3 Chemical and Physical Properties
    Molecular Weight 401.4 g/mol
    Molecular Formula C20H19NO8
    XLogP30.1
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count1
    Exact Mass401.11106656 g/mol
    Monoisotopic Mass401.11106656 g/mol
    Topological Polar Surface Area178 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity891
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Matrix Metalloproteinase Inhibitors

    Compounds that inhibit the enzyme activity or activation of MATRIX METALLOPROTEINASES. (See all compounds classified as Matrix Metalloproteinase Inhibitors.)