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    Ruxotemitide

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: Ltx-315, Ruxotemitide, 1345407-05-7, Kkwwkkwdipk-nh2, Ltx 315, Kkwwkkw-.beta.-phenyl-fk-nh2
    Molecular Formula
    C78H106N18O9
    Molecular Weight
    1439.8  g/mol
    InChI Key
    GGAKLYWEFZCVIT-TVEKFXMRSA-N
    FDA UNII
    75FBL12IZ7
    Ruxotemitide is a peptide derived from human lactoferrin, with potential lytic and immunostimulating activities. Upon transdermal injection directly into the tumor, ruxotemitide may bind to the tumor cell membranes and subsequently lyse tumor cells, thereby inducing tumor cell necrosis. In turn, presentation of the tumor antigens to the immune system may induce systemic innate and adaptive immune responses mediated by anti-tumor natural killer (NK) cells, cytotoxic T lymphocytes, and natural killer T (NKT) cells. This may trigger an immune response against tumor associated antigens on tumors distant from the primary tumor. Human lactoferrin, a 692 amino acid glycoprotein, belongs to the transferrin family of metal-binding proteins.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
    2.1.2 InChI
    InChI=1S/C78H106N18O9/c79-38-18-13-30-57(84)71(98)90-62(35-15-20-40-81)73(100)93-66(44-52-47-87-59-32-11-8-28-55(52)59)76(103)95-65(43-51-46-86-58-31-10-7-27-54(51)58)75(102)92-63(36-16-21-41-82)72(99)91-64(37-17-22-42-83)74(101)94-67(45-53-48-88-60-33-12-9-29-56(53)60)77(104)96-69(78(105)89-61(70(85)97)34-14-19-39-80)68(49-23-3-1-4-24-49)50-25-5-2-6-26-50/h1-12,23-29,31-33,46-48,57,61-69,86-88H,13-22,30,34-45,79-84H2,(H2,85,97)(H,89,105)(H,90,98)(H,91,99)(H,92,102)(H,93,100)(H,94,101)(H,95,103)(H,96,104)/t57-,61-,62-,63-,64-,65-,66-,67-,69-/m0/s1
    2.1.3 InChI Key
    GGAKLYWEFZCVIT-TVEKFXMRSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(C2=CC=CC=C2)C(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)C(C2=CC=CC=C2)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N
    2.2 Other Identifiers
    2.2.1 UNII
    75FBL12IZ7
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ltx-315

    2.3.2 Depositor-Supplied Synonyms

    1. Ltx-315

    2. Ruxotemitide

    3. 1345407-05-7

    4. Kkwwkkwdipk-nh2

    5. Ltx 315

    6. Kkwwkkw-.beta.-phenyl-fk-nh2

    7. 75fbl12iz7

    8. Ruxotemitide [inn]

    9. Unii-75fbl12iz7

    10. Ltx315

    11. Chembl4297628

    12. Ltx 315 [who-dd]

    13. K-k-w-w-k-k-w-dip-k-nh2

    14. S8199

    15. Ccg-270681

    16. Cs-6979

    17. Db12748

    18. Bs-15278

    19. Hy-19894

    20. D84062

    21. Q27266383

    22. (s)-2,6-diamino-n-((5s,8s,11s,14s,17s,20s,23s,26s)-11,20,23-tris((1h-indol-3-yl)methyl)-1,30-diamino-14,17-bis(4-aminobutyl)-8-benzhydryl-5-carbamoyl-7,10,13,16,19,22,25-heptaoxo-6,9,12,15,18,21,24-heptaazatriacontan-26-yl)hexanamide

    23. L-lysinamide, L-lysyl-l-lysyl-l-tryptophyl-l-tryptophyl-l-lysyl-l-lysyl-l-tryptophyl-.beta.-phenyl-l-phenylalanyl-

    2.4 Create Date
    2010-07-06
    3 Chemical and Physical Properties
    Molecular Weight 1439.8 g/mol
    Molecular Formula C78H106N18O9
    XLogP33.6
    Hydrogen Bond Donor Count18
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count46
    Exact Mass1438.83901703 g/mol
    Monoisotopic Mass1438.83901703 g/mol
    Topological Polar Surface Area479 Ų
    Heavy Atom Count105
    Formal Charge0
    Complexity2670
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1