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    P 829

    FINISHED DOSAGE FORMULATIONS

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 161982-62-3, P829, Ndp0h8e844, P-829, Depreotide [usan], Depreotide [usan:inn]
    Molecular Formula
    C65H96N16O12S2
    Molecular Weight
    1357.7  g/mol
    InChI Key
    XXXSJQLZVNKRKX-YQRDHHIGSA-N
    FDA UNII
    NDP0H8E844
    Depreotide is an ingredient in the EMA-withdrawn product NeoSpect.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-6-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-[[2-[2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-methyl-3,6,9,12,15,18-hexaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide
    2.1.2 InChI
    InChI=1S/C65H96N16O12S2/c1-38(2)55-64(92)76-49(26-30-95-37-54(83)72-35-44(69)57(85)74-47(20-10-13-28-67)58(86)79-52(36-94)62(90)73-46(56(70)84)19-9-12-27-66)65(93)81(3)53(32-39-15-5-4-6-16-39)63(91)78-50(31-40-22-24-42(82)25-23-40)60(88)77-51(33-41-34-71-45-18-8-7-17-43(41)45)61(89)75-48(59(87)80-55)21-11-14-29-68/h4-8,15-18,22-25,34,38,44,46-53,55,71,82,94H,9-14,19-21,26-33,35-37,66-69H2,1-3H3,(H2,70,84)(H,72,83)(H,73,90)(H,74,85)(H,75,89)(H,76,92)(H,77,88)(H,78,91)(H,79,86)(H,80,87)/t44-,46-,47-,48-,49-,50-,51+,52-,53-,55-/m0/s1
    2.1.3 InChI Key
    XXXSJQLZVNKRKX-YQRDHHIGSA-N
    2.1.4 Canonical SMILES
    CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)C)CCSCC(=O)NCC(C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)N)N
    2.1.5 Isomeric SMILES
    CC(C)[C@H]1C(=O)N[C@H](C(=O)N([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)CC5=CC=CC=C5)C)CCSCC(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N)N
    2.2 Other Identifiers
    2.2.1 UNII
    NDP0H8E844
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Lys-cys-lys-(beta-dap)-ch2co-s-cyclo(hcys-(n-me)phe-tyr-trp-lys-val)

    2. Lysyl-cysteinyl-lysyl-(beta-dap) Cyclo(homocysteinyl-(n-methyl)phenylalanyl-tyrosyl-tryptophyl-lysyl-valyl)thiomethyl Ketone

    3. P 829

    4. P-829

    5. P829 Cpd

    2.3.2 Depositor-Supplied Synonyms

    1. 161982-62-3

    2. P829

    3. Ndp0h8e844

    4. P-829

    5. Depreotide [usan]

    6. Depreotide [usan:inn]

    7. Unii-ndp0h8e844

    8. Depreotide [mi]

    9. Depreotide [inn]

    10. P829 Cpd

    11. Depreotide (usan/inn)

    12. P 829

    13. Depreotide [who-dd]

    14. Schembl456503

    15. Chembl1908335

    16. Chebi:135908

    17. Dtxsid301026951

    18. Db11628

    19. Hy-114133

    20. Cs-0069943

    21. D03687

    22. Q27284812

    23. Lys-cys-lys-(beta-dap)-ch2co-s-cyclo(hcys-(n-me)phe-tyr-trp-lys-val)

    24. (2s)-6-amino-2-[[(2r)-2-[[(2s)-6-amino-2-[[(2s)-2-amino-3-[[2-[2-[(2s,5s,8s,11r,14s,17s)-14-(4-aminobutyl)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-11-(1h-indol-3-ylmethyl)-4-methyl-3,6,9,12,15,18-hexaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide

    25. Cyclo(l-homocysteinyl-n-methyl-l-phenylalanyl-l-tyrosyl-d-tryptophyl-l-lysyl-l-valyl) (1->1')-sulfide With 3-((mercaptoacetyl)amino)-l-alanyl-l-lysyl-l-cysteinyl-l-lysinamide

    26. Cyclo(l-homocysteinyl-n-methyl-l-phenylalanyl-l-tyrosyl-d-tryptophyl-l-lysyl-l-valyl) (1->1')-sulphide With 3-((mercaptoacetyl)amino)-l-alanyl-l-lysyl-l-cysteinyl-l-lysinamide

    27. Cyclo(l-homocysteinyl-n-methyl-l-phenylalanyl-l-tyrosyl-d-tryptophyl-l-lysyl-l-valyl) (1-1')-sulfide With 3-((mercaptoacetyl)amino)-l-alanyl-l-lysyl-l-cysteinyl-l-lysinamide

    28. Cyclo(l-homocysteinyl-n-methyl-l-phenylalanyl-l-tyrosyl-d-tryptophyl-l-lysyl-l-valyl), (1->1')-sulfide With 3-(2-mercaptoacetamido)-l-alanyl-l-lysyl-l-cysteinyl-l-lysinamide

    29. Cyclo(l-homocysteinyl-n-methyl-l-phenylalanyl-l-tyrosyl-d-tryptophyl-l-lysyl-l-valyl), (1->1')-sulphide With 3-(2-mercaptoacetamido)-l-alanyl-l-lysyl-l-cysteinyl-l-lysinamide

    30. Cyclo(l-homocysteinyl-n-methyl-l-phenylalanyl-l-tyrosyl-d-tryptophyl-l-lysyl-l-valyl), (1-1')-sulfide With 3-(2-mercaptoacetamido)-l-alanyl-l-lysyl-l-cysteinyl-l-lysinamide

    31. Cyclo(l-homocysteinyl-n-methyl-l-phenylalanyl-l-tyrosyl-d-tryptophyl-l-lysyl-l-valyl), (1-1')-thioether With 3-((mercaptoacetyl)amino)-l-alanyl-l-lysyl-l-cysteinyl-l-lysinamide

    32. Lysyl-cysteinyl-lysyl-(beta-dap) Cyclo(homocysteinyl-(n-methyl)phenylalanyl-tyrosyl-tryptophyl-lysyl-valyl)thiomethyl Ketone

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 1357.7 g/mol
    Molecular Formula C65H96N16O12S2
    XLogP30.6
    Hydrogen Bond Donor Count17
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count34
    Exact Mass1356.68350491 g/mol
    Monoisotopic Mass1356.68350491 g/mol
    Topological Polar Surface Area492 Ų
    Heavy Atom Count95
    Formal Charge0
    Complexity2490
    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.

    For scintigraphic imaging of suspected malignant tumours in the lung after initial detection, in

    combination with CT scan or chest X-ray, in patients with solitary pulmonary nodules.

    5 Pharmacology and Biochemistry
    5.1 ATC Code

    V09IA05

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