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    Chemistry

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    Also known as: 1035979-44-2, P005672 hcl, Sarecycline hcl, Wc3035, Sarecycline hydrochloride [usan], P005672 hydrochloride
    Molecular Formula
    C24H30ClN3O8
    Molecular Weight
    524.0  g/mol
    InChI Key
    JGPBDCKZLBSHOI-FIPJBXKNSA-N
    FDA UNII
    36718856JR
    Sarecycline
    1 2D Structure

    Sarecycline

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[methoxy(methyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
    2.1.2 InChI
    InChI=1S/C24H29N3O8.ClH/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33;/h5-6,11,13,18,28-29,32,34H,7-9H2,1-4H3,(H2,25,33);1H/t11-,13-,18-,24-;/m0./s1
    2.1.3 InChI Key
    JGPBDCKZLBSHOI-FIPJBXKNSA-N
    2.1.4 Canonical SMILES
    CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)CN(C)OC.Cl
    2.1.5 Isomeric SMILES
    CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)CN(C)OC.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    36718856JR
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (4s,4as,5ar,12as)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-((methoxy(methyl)amino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide

    2. Sarecycline

    3. Seysara

    2.3.2 Depositor-Supplied Synonyms

    1. 1035979-44-2

    2. P005672 Hcl

    3. Sarecycline Hcl

    4. Wc3035

    5. Sarecycline Hydrochloride [usan]

    6. P005672 Hydrochloride

    7. Sarecycline (hydrochloride)

    8. Seysara

    9. Po05672

    10. Wc-3035

    11. Po-05672

    12. 36718856jr

    13. 1035979-44-2 (hcl)

    14. P-00562

    15. (4s,4as,5ar,12as)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-((methoxy(methyl)amino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide Hydrochloride

    16. Sarecycline Hydrochloride (usan)

    17. 2-naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-7-((methoxymethylamino)methyl)-1,11-dioxo-, Hydrochloride (1:1), (4s,4as,5ar,12as)-

    18. Unii-36718856jr

    19. (4s,4as,5ar,12as)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-{[methoxy(methyl)amino]methyl}-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide Hydrochloride

    20. Seysara (tn)

    21. Sarecyclinep005672

    22. Sarecycline(p005672)

    23. Chembl2364633

    24. Schembl22205222

    25. Ex-a185

    26. Dtxsid701027925

    27. (4s,4as,5ar,12ar)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[methoxy(methyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide;hydrochloride

    28. Hy-13858a

    29. Mfcd24444565

    30. Sarecycline Hydrochloride [mi]

    31. Akos032947249

    32. Ac-30259

    33. As-75307

    34. Sarecycline Hydrochloride [who-dd]

    35. Cs-0008147

    36. D10667

    37. F17423

    38. Sarecycline Hydrochloride [orange Book]

    39. J-501482

    40. Q27256532

    41. (4s,4as,5ar,12as)-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-7-[(methoxymethylamino)methyl]-1,11-dioxo-2-naphthacenecarboxamide Hydrochloride

    42. (4s,4as,5ar,12as)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-((methoxymethylamino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide Monohydrochloride

    2.4 Create Date
    2013-04-02
    3 Chemical and Physical Properties
    Molecular Weight 524.0 g/mol
    Molecular Formula C24H30ClN3O8
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count5
    Exact Mass523.1721426 g/mol
    Monoisotopic Mass523.1721426 g/mol
    Topological Polar Surface Area174 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity1010
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Bacterial Agents

    Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial Agents.)

    Dermatologic Agents

    Drugs used to treat or prevent skin disorders or for the routine care of skin. (See all compounds classified as Dermatologic Agents.)

    4.2 FDA Pharmacological Classification
    4.2.1 Pharmacological Classes
    Tetracycline-class Drug [EPC]; Tetracyclines [CS]; P-Glycoprotein Inhibitors [MoA]

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