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    Epothilone A

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 152044-53-6, (-)-epothilone a, Epo a, Epothilon a, Epothilone a [mi], Epoa
    Molecular Formula
    C26H39NO6S
    Molecular Weight
    493.7  g/mol
    InChI Key
    HESCAJZNRMSMJG-KKQRBIROSA-N
    FDA UNII
    51E07YBX96
    Epothilone A is an extract from the myxobacteria Sorangium cellulosum that promotes tubulin polymerization and microtubule stabilization, thereby inhibiting mitosis. Epothilone A appears to be less potent than Epothilone B. (NCI)
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
    2.1.2 InChI
    InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1
    2.1.3 InChI Key
    HESCAJZNRMSMJG-KKQRBIROSA-N
    2.1.4 Canonical SMILES
    CC1CCCC2C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C
    2.1.5 Isomeric SMILES
    C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C
    2.2 Other Identifiers
    2.2.1 UNII
    51E07YBX96
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Epothilon A

    2.3.2 Depositor-Supplied Synonyms

    1. 152044-53-6

    2. (-)-epothilone A

    3. Epo A

    4. Epothilon A

    5. Epothilone A [mi]

    6. Epoa

    7. Epothilone-a

    8. Chebi:31549

    9. 51e07ybx96

    10. (1r,5s,6s,7r,10s,14s,16s)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(e)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione

    11. 4,17-dioxabicyclo(14.1.0)heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12-tetramethyl-3-((1e)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (1s,3s,7s,10r,11s,12s,16r)-

    12. Epothile

    13. Epothilones

    14. Epothilonea

    15. Unii-51e07ybx96

    16. Schembl4775

    17. Epothilone A [who-dd]

    18. Chembl329993

    19. Chebi:94722

    20. Dtxsid10332288

    21. Ex-a2056

    22. Zinc3951738

    23. Lmpk04000040

    24. Nsc684362

    25. S1297

    26. Akos025401597

    27. Bcp9000654

    28. Ccg-269643

    29. Nsc-684362

    30. Ncgc00346505-02

    31. (1s,3s,7s,10r,11s,12s,16r)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-((e)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

    32. Ac-22615

    33. Hy-13503

    34. Cs-0007126

    35. E78311

    36. J-008878

    37. Brd-k71823332-001-01-1

    38. Brd-k71823332-001-03-7

    39. Q27104197

    40. (-)-epothilone A, From Sorangium Cellulosum, >95% (hplc), Solid

    41. (1r,5s,6s,7r,10s,14s,16s)-6,10-dihydroxy-5,7,9, 9-tetramethyl-14-[(e)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13, 17-dioxabicyclo[14.1.0]heptadecane-8,12-dione

    42. (1s,3s,7s,10r,11s,12s,16r)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(1e)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

    43. (1s,3s,7s,10r,11s,12s,16r)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(1e)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

    44. (1s,3s,7s,10r,11s,12s,16r)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(e)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

    45. (1s,3s,7s,10r,11s,12s,16r)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(e)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

    46. (1s,7s,10r,11s,12s,16r)-7-hydroxy-11-(s)-hydroxy-8,8,10,12-tetramethyl-3-[(e)-1-methyl-2-(2-methyl-thiazol-4-yl)-vinyl]-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 493.7 g/mol
    Molecular Formula C26H39NO6S
    XLogP34
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count2
    Exact Mass493.24980914 g/mol
    Monoisotopic Mass493.24980914 g/mol
    Topological Polar Surface Area138 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity770
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antineoplastic Agents

    Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

    Tubulin Modulators

    Agents that interact with TUBULIN to inhibit or promote polymerization of MICROTUBULES. (See all compounds classified as Tubulin Modulators.)

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