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    Exatecan

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    2D Structure
    Also known as: 171335-80-1, Exatecan [inn], Dx-8951f, Oc71pp0f89, Dx-8951, (1s,9s)-1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-10h,13h-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione
    Molecular Formula
    C24H22FN3O4
    Molecular Weight
    435.4  g/mol
    InChI Key
    ZVYVPGLRVWUPMP-FYSMJZIKSA-N
    FDA UNII
    OC71PP0F89
    Exatecan has been used in trials studying the treatment of Sarcoma, Leukemia, Lymphoma, Lung Cancer, and Liver Cancer, among others.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
    2.1.2 InChI
    InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1
    2.1.3 InChI Key
    ZVYVPGLRVWUPMP-FYSMJZIKSA-N
    2.1.4 Canonical SMILES
    CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O
    2.1.5 Isomeric SMILES
    CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O
    2.2 Other Identifiers
    2.2.1 UNII
    OC71PP0F89
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (1s,9s)-1-amino-9-ethyl-5-fluoro-2,3-dihydro-9-hydroxy-4-methyl-1h,12h-benzo(de)pyrano(3',4'-6,7)indolizino(1,2-b)quinoline-10,13(9h,15h)dione Methanesulfonate

    2. Dx 8951

    3. Dx 8951f

    4. Dx-8951

    5. Dx-8951a

    6. Dx-8951f

    7. Exatecan Mesilate Hydrate

    8. Exatecan Mesylate

    9. Exatecan Methanesulfonate Dihydrate

    2.3.2 Depositor-Supplied Synonyms

    1. 171335-80-1

    2. Exatecan [inn]

    3. Dx-8951f

    4. Oc71pp0f89

    5. Dx-8951

    6. (1s,9s)-1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-10h,13h-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione

    7. Dx 8951

    8. Unii-oc71pp0f89

    9. Exatecan-mesylate

    10. (1s,9s)-1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-10h,13h-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione

    11. Exatecan [mi]

    12. Exatecan [who-dd]

    13. Schembl2512959

    14. Chembl1614650

    15. Dtxsid60169061

    16. Chebi:135709

    17. Ex-a2683

    18. Zinc3800855

    19. Nsc829066

    20. Akos005146469

    21. At33978

    22. Bcp9000674

    23. Db12185

    24. Nsc-829066

    25. 10h,13h-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1s,9s)-

    26. 10h,13h-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1s-trans)-

    27. Ac-32495

    28. Bp-27996

    29. Hy-13631

    30. Db-064817

    31. Dx8951;dx 8951;dx-8951

    32. 335e801

    33. J-521361

    34. Q5419343

    35. (10s,23s)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 435.4 g/mol
    Molecular Formula C24H22FN3O4
    XLogP30.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count1
    Exact Mass435.15943435 g/mol
    Monoisotopic Mass435.15943435 g/mol
    Topological Polar Surface Area106 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity950
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    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

    Topoisomerase I Inhibitors

    Compounds that inhibit the activity of DNA TOPOISOMERASE I. (See all compounds classified as Topoisomerase I Inhibitors.)