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    Motexafin Gadolinium

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Motexafin gadolinium, Xcytrin, Gadolinium texaphyrin, 246252-06-2, 156436-89-4, Pci-0120
    Molecular Formula
    C52H74GdN5O14-
    Molecular Weight
    1150.4  g/mol
    InChI Key
    AARXZCZYLAFQQU-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    acetic acid;3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26-tetraza-27-azanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6,8(26),9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol;gadolinium
    2.1.2 InChI
    InChI=1S/C48H66N5O10.2C2H4O2.Gd/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;
    2.1.3 InChI Key
    AARXZCZYLAFQQU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC1=C(C2=CC3=NC(=CN=C4C=C(C(=CC4=NC=C5C(=C(C(=N5)C=C1[N-]2)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C(=C3CCCO)C)CC.CC(=O)O.CC(=O)O.[Gd]
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Gadolinium Texaphyrin

    2. Gadolinium Texaphyrin Complex

    3. Gd(iii) Texaphyrin

    4. Motexafin Gadolinium

    5. Pci-0120

    6. Xcytrin

    2.2.2 Depositor-Supplied Synonyms

    1. Motexafin Gadolinium

    2. Xcytrin

    3. Gadolinium Texaphyrin

    4. 246252-06-2

    5. 156436-89-4

    6. Pci-0120

    7. Acetic Acid;3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26-tetraza-27-azanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6,8(26),9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol;gadolinium

    8. Api-gp 3; Gd-tex; Gadolinium Texaphyrin; Gd Texaphyrin; Pci 0120; Xcytrin

    9. 3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26-tetraza-27-azanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6,8(26),9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol;gadolinium(3+);diacetate

    10. Gadolinium Diacetate (1z,7z,12e,20e)-4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaen-27-ide

    11. Gdt2b2

    12. Mgd

    13. Dtxsid4037083

    2.3 Create Date
    2007-02-07
    3 Chemical and Physical Properties
    Molecular Weight 1150.4 g/mol
    Molecular Formula C52H74GdN5O14-
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count19
    Rotatable Bond Count28
    Exact Mass1150.44734 g/mol
    Monoisotopic Mass1150.44734 g/mol
    Topological Polar Surface Area239 Ų
    Heavy Atom Count72
    Formal Charge-1
    Complexity2080
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antineoplastic Agents

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

    Contrast Media

    Substances used to allow enhanced visualization of tissues. (See all compounds classified as Contrast Media.)

    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.)