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    Edotreotide

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

    DIGITAL CONTENT

    GLOBAL SALES INFORMATION

    REF. STANDARDS & IMPURITIES

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    2D Structure
    Also known as: Dotatoc, Smt-487, Smt 487, 204318-14-9, Chembl408350, U194as08hz
    Molecular Formula
    C65H92N14O18S2
    Molecular Weight
    1421.6  g/mol
    InChI Key
    RZHKDBRREKOZEW-AAXZNHDCSA-N
    FDA UNII
    U194AS08HZ
    Edotreotide is a chelated octreotide derivative with somatostatin activity. Edotreotide is produced by substituting tyrosine for phenylalanine at the 3 position of octreotide and chelated via dodecanetetraacetic acid (DOTA). Like octreotide, this edotreotide binds to somatostatin receptors (SSTRs), especially type 2, present on the cell membrane of many types of neuroendocrine tumors. When labeled with nuclides, edotreotide conjugates could result in tissue specific cytotoxicity.
    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(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
    2.1.2 InChI
    InChI=1S/C65H92N14O18S2/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)/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+/m1/s1
    2.1.3 InChI Key
    RZHKDBRREKOZEW-AAXZNHDCSA-N
    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
    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
    2.2 Other Identifiers
    2.2.1 UNII
    U194AS08HZ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (dota(0)-phe(1)-tyr(3))octreotide

    2. Dotatoc

    3. Smt 487

    4. Smt-487

    2.3.2 Depositor-Supplied Synonyms

    1. Dotatoc

    2. Smt-487

    3. Smt 487

    4. 204318-14-9

    5. Chembl408350

    6. U194as08hz

    7. 173606-11-6

    8. Edotreotide [usan]

    9. Edotreotide [usan:inn]

    10. Unii-u194as08hz

    11. Dota-toc Acetate

    12. Dota-toc

    13. N-acetyl-lys-octreotide

    14. Edotreotide [mi]

    15. Edotreotide [inn]

    16. Schembl1649285

    17. Smt487

    18. Schembl19712197

    19. Dtxsid701021591

    20. Ex-a4065

    21. Bdbm50165171

    22. Hy-106033

    23. Cs-0024683

    24. Q908790

    25. L-cysteinamide, N-((4,7,10-tris(carboxymetnyl)-1,4,7,10-tetraazacyclodec-1-yl)acetyl)-d-phenylalanyl-l-cysteinyl-l-tyrosyl-d-tryptophyl-l-lysyl-l-threonyl-n-((1r,2r)-2-hydroxy-1-(hydroxymethyl)propyl)-, Cyclic(2->7)-disulfide

    26. L-cysteinamide, N-((4,7,10-tris(carboxymetnyl)-1,4,7,10-tetraazacyclodec-1-yl)acetyl)-d-phenylalanyl-l-cysteinyl-l-tyrosyl-d-tryptophyl-l-lysyl-l-threonyl-n-((1r,2r)-2-hydroxy-1-(hydroxymethyl)propyl)-, Cyclic(2-7)-disulfide

    27. N-((4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacycoldodec-1-yl)acetyl-d-phenylalanyl-l-cysteinyl-l-tyrosyl-d-tryprophyl-l-lysyl-l-threonyl-n-((1r,2r)-2-hydroxy-1-(hydroxymethyl)propyl)-l Cysteinamide Cyclic (2-7)-disulfide

    28. N-((4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacycoldodec-1-yl)acetyl-d-phenylalanyl-l-cysteinyl-l-tyrosyl-d-tryprophyl-l-lysyl-l-threonyl-n-((1r,2r)-2-hydroxy-1-(hydroxymethyl)propyl)-l-cysteinamide Cyclic (2->7)-disulfide

    29. N-((4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacycoldodec-1-yl)acetyl-d-phenylalanyl-l-cysteinyl-l-tyrosyl-d-tryprophyl-l-lysyl-l-threonyl-n-((1r,2r)-2-hydroxy-1-(hydroxymethyl)propyl)-l-cysteinamide Cyclic (2-7)-disulfide

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 1421.6 g/mol
    Molecular Formula C65H92N14O18S2
    XLogP3-7.2
    Hydrogen Bond Donor Count17
    Hydrogen Bond Acceptor Count25
    Rotatable Bond Count26
    Exact Mass1420.61554449 g/mol
    Monoisotopic Mass1420.61554449 g/mol
    Topological Polar Surface Area531 Ų
    Heavy Atom Count99
    Formal Charge0
    Complexity2620
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    This medicinal product is for diagnostic use only.

    After radiolabelling with gallium (68Ga) chloride solution, the solution of gallium (68Ga) edotreotide obtained is indicated for Positron Emission Tomography (PET) imaging of somatostatin receptor overexpression in adult patients with confirmed or suspected well-differentiated gastro-enteropancreatic neuroendocrine tumours (GEP-NET) for localizing primary tumours and their metastases.

    5 Pharmacology and Biochemistry
    5.1 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.)

    5.2 ATC Code

    V09IX