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    Hematoporphyrins

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: Haematoporphyrin, 14459-29-1, Hematoporphyrin ix, Photodyn, Hematoporphyrin i, Hemoporfin
    Molecular Formula
    C34H38N4O6
    Molecular Weight
    598.7  g/mol
    InChI Key
    KFKRXESVMDBTNQ-UHFFFAOYSA-N
    FDA UNII
    HBT6M5H379
    Iron-free derivatives of heme with 4 methyl groups, 2 hydroxyethyl groups and 2 propionic acid groups attached to the pyrrole rings. Some of these PHOTOSENSITIZING AGENTS are used in the PHOTOTHERAPY of malignant NEOPLASMS.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
    2.1.2 InChI
    InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)
    2.1.3 InChI Key
    KFKRXESVMDBTNQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O
    2.2 Other Identifiers
    2.2.1 UNII
    HBT6M5H379
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Haematoporphyrin Ix

    2. Hematoporphyrins

    3. Hemedonin

    2.3.2 Depositor-Supplied Synonyms

    1. Haematoporphyrin

    2. 14459-29-1

    3. Hematoporphyrin Ix

    4. Photodyn

    5. Hematoporphyrin I

    6. Hemoporfin

    7. Nsc 59265

    8. Nsc59265

    9. 21h,23h-porphine-2,18-dipropanoic Acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-

    10. Nsc-59265

    11. 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic Acid

    12. Hp

    13. Nsc 267084

    14. Nsc-267084

    15. 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-dipropanoic Acid

    16. Hbt6m5h379

    17. Chebi:36162

    18. Hematoporphyrin_i

    19. 2,18-porphinedipropionic Acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-

    20. 2,4-bis(1-hydroxyethyl)-1,3,5,8-tetramethyl-5,7-porphindipropionsaeure

    21. 1,3,5,8-tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionic Acid

    22. 7,12-bis(1-hydroxyethyl)-2,8,13,17-tetramethyl-21h,23h-porphin-2,18-dipropionsaeure

    23. Hematoporphyrins

    24. 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionic Acid

    25. 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic Acid

    26. Hp (van)

    27. 2, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-

    28. Hamatoporphyrin

    29. Photosan 3

    30. 1,5,8-tetramethyl-2,4-bis(.alpha.-hydroxyethyl)prophine-6,7-dipropionic Acid

    31. 21h,18-dipropanoic Acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-

    32. Wln: T D5 I5 N5-16-5 A D- I- N- Am D-n I-m N-nj Eyq F J K2vq O2vq Tyq U

    33. Hpix

    34. Einecs 238-450-7

    35. Mfcd00005077

    36. Haemaporphyrin

    37. Brn 0078957

    38. Spectrum_001204

    39. Spectrum2_000436

    40. Spectrum3_001110

    41. Spectrum4_001942

    42. Spectrum5_000763

    43. Hematoporphyrin [mi]

    44. Hemoporfin [who-dd]

    45. Unii-hbt6m5h379

    46. Schembl15669

    47. Schembl15670

    48. Bspbio_002820

    49. Kbiogr_002346

    50. Kbioss_001684

    51. Spbio_000452

    52. Chembl317840

    53. Chembl403729

    54. Schembl1649168

    55. Hematoporphyrin [who-dd]

    56. Kbio2_001684

    57. Kbio2_004252

    58. Kbio2_006820

    59. Kbio3_002040

    60. Dtxsid00864508

    61. Dtxsid901030645

    62. Hy-b0754

    63. Nsc267084

    64. Ccg-214649

    65. Sdccgmls-0066934.p001

    66. 2,18-porphinedipropionic Acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl- (van)

    67. Ncgc00185009-01

    68. Ncgc00185009-02

    69. As-78345

    70. Hematoporphyrin Base Cas 14459-29-1

    71. Ft-0626879

    72. A808241

    73. Sr-05000002762

    74. J-007971

    75. Sr-05000002762-1

    76. 1,3,5,8-tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionate

    77. 1,3,5,8-tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionic Acid

    78. 1,3,5,8-tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionate

    79. 1,3,5,8-tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionic Acid

    80. 1,3,5,8-tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionate

    81. 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionate

    82. 1,3,5,8-tetramethyl-2,4-bis(.alpha.-hydroxyethyl)prophine-6,7-dipropionic Acid

    83. 3,3'-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-diyl]dipropanoic Acid

    84. 8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21h,23h-porphyrin-2,18-dipropionic Acid

    85. 136752-88-0

    86. 21h,23h-porphine-2,18-dipropanoic Acid, 7(or 12)-(1-hydroxyethyl)-12(or 7)-(1-methoxyethyl)-3,8,13,17-tetramethyl-

    87. 3-[(1z,4z,9z,15z)-18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic Acid

    88. Photodyn And 8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21h,23h-porphine-2,18-dipropionic Acid

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 598.7 g/mol
    Molecular Formula C34H38N4O6
    XLogP32.1
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count8
    Exact Mass598.27913494 g/mol
    Monoisotopic Mass598.27913494 g/mol
    Topological Polar Surface Area172 Ų
    Heavy Atom Count44
    Formal Charge0
    Complexity1020
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Photosensitizing Agents

    Drugs that are pharmacologically inactive but when exposed to ultraviolet radiation or sunlight are converted to their active metabolite to produce a beneficial reaction affecting the diseased tissue. These compounds can be administered topically or systemically and have been used therapeutically to treat psoriasis and various types of neoplasms. (See all compounds classified as Photosensitizing Agents.)