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    Geldanamycin

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 8,559Xls

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    2D Structure
    Also known as: 30562-34-6, Chebi:5292, Nsc-122750, Z3k3vj16ku, U-29135, Mfcd00274570
    Molecular Formula
    C29H40N2O9
    Molecular Weight
    560.6  g/mol
    InChI Key
    QTQAWLPCGQOSGP-KSRBKZBZSA-N
    FDA UNII
    Z3K3VJ16KU
    Geldanamycin is a benzoquinone antineoplastic antibiotic isolated from the bacterium Streptomyces hygroscopicus. Geldanamycin binds to and inhibits the cytosolic chaperone functions of heat shock protein 90 (HSP90). HSP90 maintains the stability and functional shape of many oncogenic signaling proteins; the inhibition of HSP90 promotes the proteasomal degradation of oncogenic signaling proteins that may be over-expressed or overactive in tumor cells. (NCI04)
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
    2.1.2 InChI
    InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
    2.1.3 InChI Key
    QTQAWLPCGQOSGP-KSRBKZBZSA-N
    2.1.4 Canonical SMILES
    CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC
    2.1.5 Isomeric SMILES
    C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\C)C)O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    Z3K3VJ16KU
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Geldanomycin

    2.3.2 Depositor-Supplied Synonyms

    1. 30562-34-6

    2. Chebi:5292

    3. Nsc-122750

    4. Z3k3vj16ku

    5. U-29135

    6. Mfcd00274570

    7. [(3r,5s,6r,7s,8e,10s,11s,12z,14e)-6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] Carbamate

    8. Gdm

    9. Nsc 122750

    10. (4e,6z,8s,9s,10e,12s,13r,14s,16r)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl Carbamate

    11. Unii-z3k3vj16ku

    12. 1yet

    13. [8s-(4e,6z,8r*,9r*,10e,12r*,13s*,14r*,16s*)]-9-[(aminocarbonyl)oxy]-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione

    14. Geldanamycin (9ci)

    15. Brn 1633093

    16. Geldanamycin [mi]

    17. Schembl4154

    18. U 29135

    19. Bspbio_001073

    20. Gtpl9829

    21. Dtxsid7042691

    22. Geldanamycin Ready Made Solution

    23. Schembl13037476

    24. Chebi:91381

    25. Hms1362e15

    26. Hms1792e15

    27. Hms1990e15

    28. Hms3403e15

    29. Bdbm50008059

    30. Ei-280

    31. Akos024456552

    32. Zinc100064834

    33. Ccg-208040

    34. Db02424

    35. Idi1_002122

    36. Ncgc00163449-01

    37. Ncgc00163449-02

    38. 2-azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, 9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-, 9-carbamate (8ci)

    39. Geldanamycin From Streptomyces Hygroscopicus

    40. G0334

    41. Sr-05000002266

    42. A1-50253

    43. J-018017

    44. J-521410

    45. Sr-05000002266-3

    46. Brd-k11528507-001-01-8

    47. Geldanamycin, Streptomyces Hygroscopicus - Cas 30562-34-6

    48. Geldanamycin From Streptomyces Hygroscopicus, >=98% (hplc), Powder

    49. [(3s,5s,6r,7s,8e,10r,11s,12z,14e)-6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-8,12,14,18,21-pentaen-10-yl] Carbamate

    50. [(4e,6z,8s,9s,10e,12s,13r,14s,16r)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] Carbamate

    51. 2-azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, 9-[(aminocarbonyl)oxy]-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-, (4e,6z,8s,9s,10e,12s,13r,14s,16r)-

    52. 2-azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, 9-[(aminocarbonyl)oxy]-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-, [8s-(4e,6z,8r*,9r*,10e,12r*,13s*,14r*,16s*)]-

    53. Gmy

    2.4 Create Date
    2005-06-01
    3 Chemical and Physical Properties
    Molecular Weight 560.6 g/mol
    Molecular Formula C29H40N2O9
    XLogP32
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count5
    Exact Mass560.27338086 g/mol
    Monoisotopic Mass560.27338086 g/mol
    Topological Polar Surface Area164 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity1150
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count3
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antiviral Agents

    Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly. (See all compounds classified as Antiviral Agents.)

    Cysteine Proteinase Inhibitors

    Exogenous and endogenous compounds which inhibit CYSTEINE ENDOPEPTIDASES. (See all compounds classified as Cysteine Proteinase Inhibitors.)

    Antibiotics, Antineoplastic

    Chemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms. (See all compounds classified as Antibiotics, Antineoplastic.)

    Enzyme Inhibitors

    Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)