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    Padeliporfin

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: 759457-82-4, 457p824
    Molecular Formula
    C37H43N5O9PdS
    Molecular Weight
    840.3  g/mol
    InChI Key
    MZRDSGWDVDESRC-VNWQTDIGSA-L
    Padeliporfin is a vascular-acting photosensitizer consisting of a water-soluble, palladium-substituted bacteriochlorophyll derivative with potential antineoplastic activity. Upon administration, paldeliporfin is activated locally when the tumor bed is exposed to low-power laser light; reactive oxygen species (ROS) are formed upon activation and ROS-mediated necrosis may occur at the site of interaction between the photosensitizer, light and oxygen. Vascular-targeted photodynamic therapy (VTP) with padeliporfin may allow tumor-site specific cytotoxicity while sparing adjacent normal tissues.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-sulfoethylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)
    2.1.2 InChI
    InChI=1S/C37H45N5O9S.Pd/c1-8-22-17(2)25-16-30-33(21(6)43)19(4)27(40-30)14-26-18(3)23(9-10-31(44)45)35(41-26)24(13-32(46)51-7)36-34(37(47)38-11-12-52(48,49)50)20(5)28(42-36)15-29(22)39-25;/h14-18,22-23H,8-13H2,1-7H3,(H5,38,39,40,41,42,43,44,45,47,48,49,50);/q;+2/p-2/t17-,18+,22-,23+;/m1./s1
    2.1.3 InChI Key
    MZRDSGWDVDESRC-VNWQTDIGSA-L
    2.1.4 Canonical SMILES
    CCC1C(C2=NC1=CC3=C(C(=C([N-]3)C(=C4C(C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C(=O)C)C)C)CCC(=O)O)CC(=O)OC)C(=O)NCCS(=O)(=O)O)C)C.[Pd+2]
    2.1.5 Isomeric SMILES
    CC[C@@H]1[C@H](C2=NC1=CC3=C(C(=C([N-]3)C(=C4[C@H]([C@@H](C(=N4)C=C5C(=C(C(=C2)[N-]5)C(=O)C)C)C)CCC(=O)O)CC(=O)OC)C(=O)NCCS(=O)(=O)O)C)C.[Pd+2]
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Wst-11

    2. Wst11

    3. Wst11 Compound

    2.2.2 Depositor-Supplied Synonyms

    1. 759457-82-4

    2. 457p824

    2.3 Create Date
    2012-03-21
    3 Chemical and Physical Properties
    Molecular Weight 840.3 g/mol
    Molecular Formula C37H43N5O9PdS
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count12
    Exact Mass839.18163 g/mol
    Monoisotopic Mass839.18163 g/mol
    Topological Polar Surface Area199 Ų
    Heavy Atom Count53
    Formal Charge0
    Complexity1890
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Drug and Medication Information
    4.1 Drug Indication

    Tookad is indicated as monotherapy for adult patients with previously untreated, unilateral, low risk, adenocarcinoma of the prostate with a life expectancy 10 years and:

    - Clinical stage T1c or T2a;

    - Gleason Score 6, based on high-resolution biopsy strategies;

    - PSA 10 ng/mL;

    - 3 positive cancer cores with a maximum cancer core length of 5 mm in any one core or 1-2 positive cancer cores with 50 % cancer involvement in any one core or a PSA density 0. 15 ng/mL/cm.

    5 Pharmacology and Biochemistry
    5.1 ATC Code

    L01XD07

    L - Antineoplastic and immunomodulating agents

    L01 - Antineoplastic agents

    L01X - Other antineoplastic agents

    L01XD - Sensitizers used in photodynamic/radiation therapy

    L01XD07 - Padeliporfin