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    RGI-2001

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Krn7000, 158021-47-7, Krn 7000, Krn-7000, Alpha-galactosylceramide, .alpha.-galcer
    Molecular Formula
    C50H99NO9
    Molecular Weight
    858.3  g/mol
    InChI Key
    VQFKFAKEUMHBLV-BYSUZVQFSA-N
    FDA UNII
    WX671898JF
    Alpha Galactosylceramide is a potent alpha galactosylceramide modified from marine-sponge that stimulates the immune system to exhibit antitumor activity.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
    2.1.2 InChI
    InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
    2.1.3 InChI Key
    VQFKFAKEUMHBLV-BYSUZVQFSA-N
    2.1.4 Canonical SMILES
    CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
    2.1.5 Isomeric SMILES
    CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    WX671898JF
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Krn 7000

    2. Krn 7000, 1s-(1r*,2r*,3s*)-beta-d-galacto Isomer

    3. Krn-7000

    4. Krn7000

    2.3.2 Depositor-Supplied Synonyms

    1. Krn7000

    2. 158021-47-7

    3. Krn 7000

    4. Krn-7000

    5. Alpha-galactosylceramide

    6. .alpha.-galcer

    7. Ccris 8968

    8. Agl-582

    9. Galalpha-cer(t18:0/26:0)

    10. Chebi:466659

    11. 1-o-(alpha-d-galactopyranosyl)-n-hexacosanoylphytosphingosine

    12. Alpha-galcer(t18:0/26:0)

    13. Wx671898jf

    14. Rgi-7000

    15. (2s,3s,4r)-1-o-(alpha-d-galactosyl)-n-hexacosanoyl-2-amino-1,3,4-octadecanetriol

    16. N-{(1s,2r,3s)-1-[(alpha-d-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}hexacosanamide

    17. N-[(2s,3s,4r)-1-(alpha-d-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

    18. N-((2s,3s,4r)-3,4-dihydroxy-1-(((2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)octadecan-2-yl)hexacosanamide

    19. Unii-wx671898jf

    20. Rgi-2001

    21. Alpha-gc(c26)

    22. Alpha-gc (c26)

    23. Alpha-galactosyl Ceramide

    24. Epitope Id:130694

    25. Schembl512949

    26. Chembl384200

    27. Dtxsid40935847

    28. Chemid158021477

    29. Glxc-26234

    30. Ex-a5755

    31. Mfcd00939559

    32. Zinc87496076

    33. Db12232

    34. Ac-31508

    35. N-[(2s,3s,4r)-3,4-dihydroxy-1-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide

    36. C16892

    37. Alpha-galactosylceramide(a-gal-cer) (synthetic)

    38. Q27105159

    39. 1-o-(alpha-d-galactosyl)-n-hexacosanoylphytosphingosine

    40. (2s,3s,4r)-1-o-(alpha-d-galactosyl)-n-hexacosanoyl-2-amino-1,3,4-octadecanetriol, >=95% (tlc)

    41. Hexacosanamide, N-((1s,2s,3r)-1-((.alpha.-d-galactopyranosyloxy)methyl)-2,3-dihydroxyheptadecyl)-

    42. Hexacosanamide, N-(1-((alpha-d-galactopyranosyloxy)methyl)-2,3-dihdyroxyheptadecyl)-, (1s-(1r*,2r*,3s*))-

    43. Hexacosanamide, N-[(1s,2s,3r)-1-[(alpha-d-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl]-

    44. Hexacosanamide, N-[(1s,2s,3r)-1-[(alpha-d-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl]- (9ci)

    45. Hexacosanamide, N-[1-[(alpha-d-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl]-, [1s-(1r*,2r*,3s*)]-

    46. N-((2s,3s,4r)-3,4-dihydroxy-1-(3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)octadecan-2-yl)hexaicosanamide

    47. N-{(1s,2s,3r)-1-[(alpha-d-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}hexacosanamide

    48. Wurcs=2.0/1,1,0/[a2112h-1a_1-5_1*occ^sc^sc^rcccccccccccccc/6o/5o/4ncccccccccccccccccccccccccc/24=o]/1/

    2.4 Create Date
    2005-07-20
    3 Chemical and Physical Properties
    Molecular Weight 858.3 g/mol
    Molecular Formula C50H99NO9
    XLogP316
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count44
    Exact Mass857.73198374 g/mol
    Monoisotopic Mass857.73198374 g/mol
    Topological Polar Surface Area169 Ų
    Heavy Atom Count60
    Formal Charge0
    Complexity928
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    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

    Adjuvants, Immunologic

    Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity. (See all compounds classified as Adjuvants, Immunologic.)

    Antineoplastic Agents

    Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)