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    Ciraparantag

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1438492-26-2, Per977, Per-977, Ciraparantag [usan], Ciraparantag(per977), U2r67kv65q
    Molecular Formula
    C22H48N12O2
    Molecular Weight
    512.7  g/mol
    InChI Key
    HRDUUSCYRPOMSO-ROUUACIJSA-N
    FDA UNII
    U2R67KV65Q
    Ciraparantag is under investigation in clinical trial NCT01826266 (Effects of a Double-Blind, Single Dose of PER977 Administered Alone, and Following a Single Dose of Edoxaban).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide
    2.1.2 InChI
    InChI=1S/C22H48N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18H,1-16,23-24H2,(H,29,35)(H,30,36)(H4,25,26,31)(H4,27,28,32)/t17-,18-/m0/s1
    2.1.3 InChI Key
    HRDUUSCYRPOMSO-ROUUACIJSA-N
    2.1.4 Canonical SMILES
    C1CN(CCN1CCCNC(=O)C(CCCN=C(N)N)N)CCCNC(=O)C(CCCN=C(N)N)N
    2.1.5 Isomeric SMILES
    C1CN(CCN1CCCNC(=O)[C@H](CCCN=C(N)N)N)CCCNC(=O)[C@H](CCCN=C(N)N)N
    2.2 Other Identifiers
    2.2.1 UNII
    U2R67KV65Q
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Per977

    2.3.2 Depositor-Supplied Synonyms

    1. 1438492-26-2

    2. Per977

    3. Per-977

    4. Ciraparantag [usan]

    5. Ciraparantag(per977)

    6. U2r67kv65q

    7. 1438492-26-2 (free Base)

    8. Ciraparantag (usan)

    9. N1,n1'-(piperazine-1,4-diylbis(propane-1,3-diyl))bis-l-argininamide

    10. Pentanamide, N,n'-(1,4-piperazinediyldi-3,1-propanediyl)bis(2-amino-5-((aminoiminomethyl)amino)-, (2s,2's)-

    11. Pentanamide, N,n'-(1,4-piperazinediyldi-3,1-propanediyl)bis[2-amino-5-[(aminoiminomethyl)amino]-, (2s,2's)-

    12. Aripazine

    13. (2s,2's)-n,n'-(piperazine-1,4-diylbis(propane-3,1-diyl))bis(2-amino-5-guanidinopentanamide)

    14. Unii-u2r67kv65q

    15. Per 977

    16. Ciraparantag [inn]

    17. Ciraparantag [who-dd]

    18. Chembl3544919

    19. Schembl14985871

    20. Dtxsid701045783

    21. Cs-5640

    22. Db15199

    23. Hy-18660

    24. D10868

    25. Q27290602

    26. (2s)-2-amino-n-[3-[4-[3-[[(2s)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide

    2.4 Create Date
    2013-06-24
    3 Chemical and Physical Properties
    Molecular Weight 512.7 g/mol
    Molecular Formula C22H48N12O2
    XLogP3-4
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count18
    Exact Mass512.40231882 g/mol
    Monoisotopic Mass512.40231882 g/mol
    Topological Polar Surface Area246 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity629
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1