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    Ansamitocin P3

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Ansamitocin p3, 66584-72-3, Ansamitomicin p-3, Maytansinol isobutyrate, Antibiotic c 15003p3, 2'-de(acetylmethylamino)-2'-methylmaytansine
    Molecular Formula
    C32H43ClN2O9
    Molecular Weight
    635.1  g/mol
    InChI Key
    OPQNCARIZFLNLF-JBHFWYGFSA-N
    FDA UNII
    7SUK7876BG
    Ansamitomicin P-3 is an ansamacrolide and maytansine analogue originally isolated from the Ethiopian shrub Maytenus serrata with antineoplastic activity. Ansamitomicin P-3 binds to tubulin at the maytansine-binding site, thereby inhibiting microtubule assembly, inducing microtubule disassembly, and disrupting mitosis.
    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] 2-methylpropanoate
    2.1.2 InChI
    InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1
    2.1.3 InChI Key
    OPQNCARIZFLNLF-JBHFWYGFSA-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)C)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(C)C)C)\C)OC)(NC(=O)O2)O
    2.2 Other Identifiers
    2.2.1 UNII
    7SUK7876BG
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ansamitocin P 3

    2. Ansamitocin P 3'

    3. Ansamitocin P 4

    4. Ansamitocins

    5. Ansamitomicin P-3

    2.3.2 Depositor-Supplied Synonyms

    1. Ansamitocin P3

    2. 66584-72-3

    3. Ansamitomicin P-3

    4. Maytansinol Isobutyrate

    5. Antibiotic C 15003p3

    6. 2'-de(acetylmethylamino)-2'-methylmaytansine

    7. Antibiotic C15003p3

    8. 7suk7876bg

    9. Chebi:29515

    10. C15003p3

    11. [(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] 2-methylpropanoate

    12. Ansamitocin P 3

    13. Maytansine, 2'-de(acetylmethylamino)-2'-methyl-

    14. Ansamitosin P3

    15. Ansamitosin P 3

    16. Ansamitocin-p-3

    17. Ansamitosin P-3

    18. Nsc-292222

    19. Maytansinol-isobutyrate

    20. Nsc 292222

    21. C 15003p3

    22. Unii-7suk7876bg

    23. Chembl507305

    24. Schembl15706083

    25. Ex-a492

    26. Zinc4102313

    27. Lmpk04000039

    28. S2447

    29. Cs-1568

    30. Ac-35339

    31. Hy-15739

    32. Q27110111

    33. (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 2-methylpropanoate

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 635.1 g/mol
    Molecular Formula C32H43ClN2O9
    XLogP33.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count5
    Exact Mass634.2657086 g/mol
    Monoisotopic Mass634.2657086 g/mol
    Topological Polar Surface Area136 Ų
    Heavy Atom Count44
    Formal Charge0
    Complexity1150
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    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

    Tubulin Modulators

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