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    Sibofimloc

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: 1616113-45-1, Antibiotic-202, Vrt-1353385, Sibofimloc [inn], Sibofimloc [usan], Eb8018
    Molecular Formula
    C35H39NO11
    Molecular Weight
    649.7  g/mol
    InChI Key
    SFHMWDMKUYVSQJ-VECBPBMLSA-N
    FDA UNII
    00OF00QZC4
    Sibofimloc is under investigation in clinical trial NCT03943446 (TAK-018 for Prevention of the Recurrence of Postoperative Crohn's Disease (CD)).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]ethanone
    2.1.2 InChI
    InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1
    2.1.3 InChI Key
    SFHMWDMKUYVSQJ-VECBPBMLSA-N
    2.1.4 Canonical SMILES
    CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)C#CC4C(C(C(C(O4)CO)O)O)O)C5=C2C=C(C=C5)C#CC6C(C(C(C(O6)CO)O)O)O
    2.1.5 Isomeric SMILES
    CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)C#C[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=C2C=C(C=C5)C#C[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    00OF00QZC4
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1616113-45-1

    2. Antibiotic-202

    3. Vrt-1353385

    4. Sibofimloc [inn]

    5. Sibofimloc [usan]

    6. Eb8018

    7. 00of00qzc4

    8. 1-[2,7-bis[2-[(2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]ethanone

    9. 1-[2,7-bis[2-[(2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]ethanone

    10. Eb-8018

    11. 1-(2,7-bis(2,6-anhydro-7,8-dideoxy-d-glycero-d-manno-oct-7-ynitol-8-yl)spiro(fluorene-9,4'-piperidin)-1'-yl)ethan-1-one

    12. 1-[2,7-bis({2-[(2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl})spiro[fluorene-9,4'-piperidine]-1'-yl]ethan-1-one

    13. 8,8'-(1'-acetylspiro(9h-fluorene-9,4'-piperidine)-2,7-diyl)bis(2,6-anhydro-7,8-dideoxy-d-glycero-d-manno-oct-7-ynitol)

    14. D-glycero-d-manno-oct-7-ynitol, 8,8'-(1'-acetylspiro(9h-fluorene-9,4'-piperidine)-2,7-diyl)bis(2,6-anhydro-7,8-dideoxy-

    15. Antibiotic 202

    16. Sibofimloc (usan/inn)

    17. Unii-00of00qzc4

    18. Chembl4594305

    19. Schembl15836795

    20. Ex-a750

    21. Antibiotic-202;vrt-1353385

    22. Mfcd28144726

    23. Who 10950

    24. Zinc209678340

    25. Cs-5487

    26. Ac-35872

    27. Da-43714

    28. Hy-12820

    29. B5896

    30. D11825

    31. J-690221

    2.4 Create Date
    2014-08-04
    3 Chemical and Physical Properties
    Molecular Weight 649.7 g/mol
    Molecular Formula C35H39NO11
    XLogP3-0.8
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count4
    Exact Mass649.25231106 g/mol
    Monoisotopic Mass649.25231106 g/mol
    Topological Polar Surface Area201 Ų
    Heavy Atom Count47
    Formal Charge0
    Complexity1190
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1