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    Lutetium-177-edotreotide

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Dotatoc lu-177, (177ludota)-toc, Lutetium lu 177-edotreotide, Lutetium lu-177-edotreotide, Rgo812q0c8, Lutetium lu-177 dota-tyr3-octreotide
    Molecular Formula
    C65H89LuN14O18S2
    Molecular Weight
    1595.6  g/mol
    InChI Key
    XOPYQJXRGHFPOH-NZMVMCJSSA-K
    FDA UNII
    RGO812Q0C8
    Lutetium Lu 177-Edotreotide is a radioconjugate consisting of the somatostatin analogue edotreotide labeled with lutetium Lu 177 with potential antineoplastic activities. Lutetium Lu 177-edotreotide binds to somatostatin receptors (SSTRs), with high affinity to type 2 SSTR, present on the cell membranes of many types of neuroendocrine tumor cells. Upon binding and internalization, this radioconjugate specifically delivers a cytotoxic dose of beta radiation to SSTR-positive cells. Edotreotide is produced by substituting tyrosine for phenylalanine at the 3 position of the somatostatin analogue octreotide (Tyr3-octreotide or TOC) and chelated by the bifunctional, macrocyclic chelating agent dodecanetetraacetic acid (DOTA).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium-177(3+)
    2.1.2 InChI
    InChI=1S/C65H92N14O18S2.Lu/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53;/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90);/q;+3/p-3/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+;/m1./s1/i;1+2
    2.1.3 InChI Key
    XOPYQJXRGHFPOH-NZMVMCJSSA-K
    2.1.4 Canonical SMILES
    CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[Lu+3]
    2.1.5 Isomeric SMILES
    C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@H](CO)[C@@H](C)O)O.[177Lu+3]
    2.2 Other Identifiers
    2.2.1 UNII
    RGO812Q0C8
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (177)lu-dotatoc

    2. (177ludota)-toc

    2.3.2 Depositor-Supplied Synonyms

    1. Dotatoc Lu-177

    2. (177ludota)-toc

    3. Lutetium Lu 177-edotreotide

    4. Lutetium Lu-177-edotreotide

    5. Rgo812q0c8

    6. Lutetium Lu-177 Dota-tyr3-octreotide

    7. 321835-55-6

    8. Lutetium Lu177 Edotreotide

    9. Unii-rgo812q0c8

    10. Lutetium Lu177 Edotreotide [usan]

    11. Who 12604

    12. Lutetium (177lu) Edotreotide [who-dd]

    2.4 Create Date
    2013-06-10
    3 Chemical and Physical Properties
    Molecular Weight 1595.6 g/mol
    Molecular Formula C65H89LuN14O18S2
    Hydrogen Bond Donor Count14
    Hydrogen Bond Acceptor Count25
    Rotatable Bond Count23
    Exact Mass1594.53583 g/mol
    Monoisotopic Mass1594.53583 g/mol
    Topological Polar Surface Area540 Ų
    Heavy Atom Count100
    Formal Charge0
    Complexity2600
    Isotope Atom Count1
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Radiopharmaceuticals

    Compounds that are used in medicine as sources of radiation for radiotherapy and for diagnostic purposes. They have numerous uses in research and industry. (Martindale, The Extra Pharmacopoeia, 30th ed, p1161) (See all compounds classified as Radiopharmaceuticals.)