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    Umirolimus

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Biolimus a9, Trm 986, Trm-986, 42-o-(2-ethoxyethyl) rapamycin, 40-o-(2-ethoxyethyl)rapamycin, 851536-75-9
    Molecular Formula
    C55H87NO14
    Molecular Weight
    986.3  g/mol
    InChI Key
    YYSFXUWWPNHNAZ-PKJQJFMNSA-N
    FDA UNII
    U36PGF65JH
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
    2.1.2 InChI
    InChI=1S/C55H87NO14/c1-12-67-26-27-68-45-24-22-41(31-48(45)65-10)30-37(5)47-33-44(57)36(4)29-39(7)50(59)51(66-11)49(58)38(6)28-34(2)18-14-13-15-19-35(3)46(64-9)32-42-23-21-40(8)55(63,70-42)52(60)53(61)56-25-17-16-20-43(56)54(62)69-47/h13-15,18-19,29,34,36-38,40-43,45-48,50-51,59,63H,12,16-17,20-28,30-33H2,1-11H3/b15-13+,18-14+,35-19+,39-29+/t34-,36-,37-,38-,40-,41+,42+,43+,45-,46+,47+,48-,50-,51+,55-/m1/s1
    2.1.3 InChI Key
    YYSFXUWWPNHNAZ-PKJQJFMNSA-N
    2.1.4 Canonical SMILES
    CCOCCOC1CCC(CC1OC)CC(C)C2CC(=O)C(C=C(C(C(C(=O)C(CC(C=CC=CC=C(C(CC3CCC(C(O3)(C(=O)C(=O)N4CCCCC4C(=O)O2)O)C)OC)C)C)C)OC)O)C)C
    2.1.5 Isomeric SMILES
    CCOCCO[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]2CC(=O)[C@@H](/C=C(/[C@H]([C@H](C(=O)[C@@H](C[C@@H](/C=C/C=C/C=C(/[C@H](C[C@@H]3CC[C@H]([C@@](O3)(C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)O)C)OC)\C)C)C)OC)O)\C)C
    2.2 Other Identifiers
    2.2.1 UNII
    U36PGF65JH
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 40-o-(2-ethoxyethyl)rapamycin

    2. 42-o-(2-ethoxyethyl) Rapamycin

    3. Biolimus A9

    4. Rapamycin, 42-o-(2-ethoxyethyl)-

    5. Trm-986

    2.3.2 Depositor-Supplied Synonyms

    1. Biolimus A9

    2. Trm 986

    3. Trm-986

    4. 42-o-(2-ethoxyethyl) Rapamycin

    5. 40-o-(2-ethoxyethyl)rapamycin

    6. 851536-75-9

    7. Rapamycin, 42-o-(2-ethoxyethyl)-

    8. U36pgf65jh

    9. Biolimus-a9

    10. A9

    11. Umirolimus [inn]

    12. Umirolimus [usan:inn]

    13. Umirolimus [usan]

    14. Unii-u36pgf65jh

    15. Umirolimus [who-dd]

    16. Ba-9

    17. Trm986

    18. Chembl2107380

    19. Schembl17117902

    20. Ex-a3593

    21. Zinc169677041

    22. Db15527

    23. Hy-122402

    24. Cs-0085037

    25. Q7881588

    26. A-9

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 986.3 g/mol
    Molecular Formula C55H87NO14
    XLogP36.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count11
    Exact Mass985.61265645 g/mol
    Monoisotopic Mass985.61265645 g/mol
    Topological Polar Surface Area194 Ų
    Heavy Atom Count70
    Formal Charge0
    Complexity1840
    Isotope Atom Count0
    Defined Atom Stereocenter Count15
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count4
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Inflammatory Agents

    Substances that reduce or suppress INFLAMMATION. (See all compounds classified as Anti-Inflammatory Agents.)

    Immunosuppressive Agents

    Agents that suppress immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-CELLS or by inhibiting the activation of HELPER CELLS. While immunosuppression has been brought about in the past primarily to prevent rejection of transplanted organs, new applications involving mediation of the effects of INTERLEUKINS and other CYTOKINES are emerging. (See all compounds classified as Immunosuppressive Agents.)