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    CEND-1

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

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    2D Structure
    Also known as: 1392278-76-0, Unii-z8mxu5gh4q, Irgd peptide, Irgd, Cend-1, Irgd-peptide
    Molecular Formula
    C35H57N13O14S2
    Molecular Weight
    948.0  g/mol
    InChI Key
    YHTTWXCDIRTOQX-FQJIPJFPSA-N
    Internalized-arginylglycylaspartic Acid Cyclic Peptide is a 9 amino acid-based cyclic, tumor specific homing, arginine-glycine-aspartic acid (RGD)-based peptide (CRGDKRGPDC), with tumor penetrating activity. The iRGD contains the RGD motif as well as the C-terminal end binding (CendR) motif that increases internalization. Upon administration, the RGD motif of the iRGD peptide is able to specifically target tumors by binding to alphavbeta3/alphavbeta5 integrins on tumor endothelium. In turn, iRGD is cleaved by specific tumor proteases, which exposes the positively charged CendR motif. This motif binds to neuropilin-1 (NRP-1), a receptor overexpressed on certain tumor cells. This increases vascular permeability of tumor blood vessels and promotes tumor penetration. Compared to other RGD peptides, this agent is able to both improve delivery and increase the accumulation of co-administered or conjugated chemotherapeutic agents in the tumor.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6S,9S,15S,18R,23R,26S,29S)-18-amino-6-(4-aminobutyl)-9,26-bis(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontane-23-carboxylic acid
    2.1.2 InChI
    InChI=1S/C35H57N13O14S2/c36-8-2-1-5-18-30(57)42-14-25(50)48-10-4-7-23(48)33(60)46-21(12-27(53)54)32(59)47-22(34(61)62)16-64-63-15-17(37)28(55)44-19(6-3-9-40-35(38)39)29(56)41-13-24(49)43-20(11-26(51)52)31(58)45-18/h17-23H,1-16,36-37H2,(H,41,56)(H,42,57)(H,43,49)(H,44,55)(H,45,58)(H,46,60)(H,47,59)(H,51,52)(H,53,54)(H,61,62)(H4,38,39,40)/t17-,18-,19-,20-,21-,22-,23-/m0/s1
    2.1.3 InChI Key
    YHTTWXCDIRTOQX-FQJIPJFPSA-N
    2.1.4 Canonical SMILES
    C1CC2C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)N2C1)CCCCN)CC(=O)O)CCCN=C(N)N)N)C(=O)O)CC(=O)O
    2.1.5 Isomeric SMILES
    C1C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2C1)CCCCN)CC(=O)O)CCCN=C(N)N)N)C(=O)O)CC(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Crgdkgpdc Peptide

    2. Internalizing-rgd Peptide

    3. Irgd Peptide

    4. N-end Cysteine Peptide Tumor-homing Peptide

    2.2.2 Depositor-Supplied Synonyms

    1. 1392278-76-0

    2. Unii-z8mxu5gh4q

    3. Irgd Peptide

    4. Irgd

    5. Cend-1

    6. Irgd-peptide

    7. Z8mxu5gh4q

    8. C(crgdkgpdc)c(crgdkgpdc)

    9. Nsc838763

    10. Nsc-838763

    11. Internalized-arginylglycylaspartic Acid Cyclic Peptide

    12. Q48988348

    13. L-cysteine, L-cysteinyl-l-arginylglycyl-l-alpha-aspartyl-l-lysylglycyl-l-prolyl-l-alpha-aspartyl-, Cyclic (1->9)-disulfide

    2.3 Create Date
    2018-06-28
    3 Chemical and Physical Properties
    Molecular Weight 948.0 g/mol
    Molecular Formula C35H57N13O14S2
    XLogP3-11.3
    Hydrogen Bond Donor Count14
    Hydrogen Bond Acceptor Count19
    Rotatable Bond Count13
    Exact Mass947.35893589 g/mol
    Monoisotopic Mass947.35893589 g/mol
    Topological Polar Surface Area503 Ų
    Heavy Atom Count64
    Formal Charge0
    Complexity1750
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1