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    Dolastatin 15

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 123884-00-4, Dolostatin 15, J9zks885h5, Nsc 617668, (s)-1-((s)-2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl n-dimethyl-l-valyl-l-valyl-n-methyl-l-valyl-l-prolyl-l-prolinate, L-proline, n,n-dimethyl-l-valyl-l-valyl-n-methyl-l-valyl-l-prolyl-, (1s)-1-[[(2s)-2,5-dihydro-3-methoxy-5-oxo-2-(phenylmethyl)-1h-pyrrol-1-yl]carbonyl]-2-methylpropyl ester
    Molecular Formula
    C45H68N6O9
    Molecular Weight
    837.1  g/mol
    InChI Key
    LQKSHSFQQRCAFW-CCVNJFHASA-N
    FDA UNII
    J9ZKS885H5
    Dolastatin 15 is a depsipeptide originally isolated from the marine mollusk Dolabella auricularia with potential antineoplastic activity. Less potent than the structurally-related compound dolastatin 10, dolastatin 15 binds weakly to tubulin and blocks microtubule assembly, thereby inhibiting mitosis. Dolastatin 15 also induces tumor cell apoptosis through a mechanism involving bcl-2, an oncoprotein that is overexpressed in some cancers. (NCI04)
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
    2.1.2 InChI
    InChI=1S/C45H68N6O9/c1-26(2)36(46-40(53)37(27(3)4)47(9)10)42(55)48(11)38(28(5)6)43(56)49-22-16-20-31(49)41(54)50-23-17-21-32(50)45(58)60-39(29(7)8)44(57)51-33(34(59-12)25-35(51)52)24-30-18-14-13-15-19-30/h13-15,18-19,25-29,31-33,36-39H,16-17,20-24H2,1-12H3,(H,46,53)/t31-,32-,33-,36-,37-,38-,39-/m0/s1
    2.1.3 InChI Key
    LQKSHSFQQRCAFW-CCVNJFHASA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(=O)N(C)C(C(C)C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)OC(C(C)C)C(=O)N3C(C(=CC3=O)OC)CC4=CC=CC=C4)NC(=O)C(C(C)C)N(C)C
    2.1.5 Isomeric SMILES
    CC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C(C)C)C(=O)N3[C@H](C(=CC3=O)OC)CC4=CC=CC=C4)NC(=O)[C@H](C(C)C)N(C)C
    2.2 Other Identifiers
    2.2.1 UNII
    J9ZKS885H5
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Nsc 617668

    2.3.2 Depositor-Supplied Synonyms

    1. 123884-00-4

    2. Dolostatin 15

    3. J9zks885h5

    4. Nsc 617668

    5. (s)-1-((s)-2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl N-dimethyl-l-valyl-l-valyl-n-methyl-l-valyl-l-prolyl-l-prolinate

    6. L-proline, N,n-dimethyl-l-valyl-l-valyl-n-methyl-l-valyl-l-prolyl-, (1s)-1-[[(2s)-2,5-dihydro-3-methoxy-5-oxo-2-(phenylmethyl)-1h-pyrrol-1-yl]carbonyl]-2-methylpropyl Ester

    7. Nsc-617668

    8. L-proline, N,n-dimethyl-l-valyl-l-valyl-n-methyl-l-valyl-l-prolyl-, (1s)-1-(((2s)-2,5-dihydro-3-methoxy-5-oxo-2-(phenylmethyl)-1h-pyrrol-1-yl)carbonyl)-2-methylpropyl Ester

    9. Mfcd00236968

    10. Unii-j9zks885h5

    11. Dolastatin 15, >=95%

    12. Chembl35769

    13. Schembl187502

    14. Dls-15

    15. Dtxsid30924629

    16. Hy-p1126

    17. Bdbm50472220

    18. Zinc95611960

    19. Cs-0027988

    20. J-004993

    21. [(2s)-1-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2s)-1-[(2s)-1-[(2s)-2-[[(2s)-2-[[(2s)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

    22. L-proline, 1-(1-(n-(n-(n,n-dimethyl-l-valyl)-l-valyl)-n-methyl-l-valyl)-l-prolyl)-, 1-((2,5-dihydro-3-methoxy-5-oxo-2-(phenylmethyl)-1h-pyrrol-1-yl)carbonyl)-2-methylpropyl Ester, (s-(r*,r*))-

    23. L-proline, 1-(1-(n-(n-(n,n-dimethyl-l-valyl)-l-valyl)-n-methyl-l-valyl)-l-propyl)-, 1-((2,5-dihydro-3-methoxy-5-oxo-2-(phenylmethyl)-1h-pyrrol-1-yl)carbonyl)-2-methylpropyl Ester, (s-(r*,r*))-

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 837.1 g/mol
    Molecular Formula C45H68N6O9
    XLogP35.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count18
    Exact Mass836.50477777 g/mol
    Monoisotopic Mass836.50477777 g/mol
    Topological Polar Surface Area166 Ų
    Heavy Atom Count60
    Formal Charge0
    Complexity1600
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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