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    Maytansinoid DM1

    ACTIVE PHARMA INGREDIENTS

    INTERMEDIATES

    PharmaCompass
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    2D Structure
    Also known as: Maytansinoid dm 1, Maytansinoid dm1, 139504-50-0, Mertansine (dm1), N2'-deacetyl-n2'-(3-mercapto-1-oxopropyl)-maytansine, Ddz29hgh0e
    Molecular Formula
    C35H48ClN3O10S
    Molecular Weight
    738.3  g/mol
    InChI Key
    ANZJBCHSOXCCRQ-FKUXLPTCSA-N
    FDA UNII
    DDZ29HGH0E
    An ansa macrolide isolated from the MAYTENUS genus of East African shrubs.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
    2.1.2 InChI
    InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/s1
    2.1.3 InChI Key
    ANZJBCHSOXCCRQ-FKUXLPTCSA-N
    2.1.4 Canonical SMILES
    CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCS)C)C)OC)(NC(=O)O2)O
    2.1.5 Isomeric SMILES
    C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)\C)OC)(NC(=O)O2)O
    2.2 Other Identifiers
    2.2.1 UNII
    DDZ29HGH0E
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Dm1, Maytansinoid

    2. Dm4, Maytansinoid

    3. Dmmo Maytansine

    4. Dmmo-maytansine

    5. Emtansine

    6. Maitansine

    7. Maytansine

    8. Maytansinoid Dm1

    9. Maytansinoid Dm4

    10. N2'-deacetyl-n2'-(4-mercapto-4-methyl-1-oxopentyl)maytansine

    11. Ravtansine

    12. Soravtansine

    2.3.2 Depositor-Supplied Synonyms

    1. Maytansinoid Dm 1

    2. Maytansinoid Dm1

    3. 139504-50-0

    4. Mertansine (dm1)

    5. N2'-deacetyl-n2'-(3-mercapto-1-oxopropyl)-maytansine

    6. Ddz29hgh0e

    7. Dm1

    8. Dm 1

    9. [(1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2s)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

    10. Maytansine, N2'-deacetyl-n2'-(3-mercapto-1-oxopropyl)-

    11. N2'-deacetyl-n2'-(3-mercapto-1-oxopropyl)-maytansine, L-

    12. Dm1 [maytansinoid]

    13. Dm 1 [maytansinoid]

    14. Unii-ddz29hgh0e

    15. Mertasine

    16. Dm1;maytansinoid

    17. Maytansinoid Dm1

    18. Maytansinoid Dm1 [mi]

    19. Chembl4802230

    20. Schembl13558634

    21. Chebi:82755

    22. Mfcd28398157

    23. S6773

    24. Zinc95627837

    25. Cs-5804

    26. Da-48536

    27. Hy-19792

    28. J3.653.420f

    29. Q4515649

    30. (1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1(10,14).0(3,5)]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2s)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

    31. (3s)-3-o-de[2-(acetylmethylamino)-1-oxopropyl]-3-o-[(2s)-2-(methyl 3-mercaptopropanoylamino)propanoyl]maytansine

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 738.3 g/mol
    Molecular Formula C35H48ClN3O10S
    XLogP32.2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count8
    Exact Mass737.2748936 g/mol
    Monoisotopic Mass737.2748936 g/mol
    Topological Polar Surface Area158 Ų
    Heavy Atom Count50
    Formal Charge0
    Complexity1340
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antineoplastic Agents, Phytogenic

    Agents obtained from higher plants that have demonstrable cytostatic or antineoplastic activity. (See all compounds classified as Antineoplastic Agents, Phytogenic.)

    Tubulin Modulators

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