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    TTI-101

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    $ API Ref.Price (USD/KG) : 5,070Xls

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    2D Structure
    Also known as: C188-9, 432001-19-9, Tti-101, Stat3 inhibitor tti-101, Kz3dld11rq, C-188-9
    Molecular Formula
    C27H21NO5S
    Molecular Weight
    471.5  g/mol
    InChI Key
    QDCJDYWGYVPBDO-UHFFFAOYSA-N
    FDA UNII
    KZ3DLD11RQ
    STAT3 Inhibitor C-188-9 is an orally bioavailable, binaphthol-sulfonamide-based inhibitor of signal transducer and activator of transcription 3 (STAT3), with potential antineoplastic activity. Upon oral administration, the STAT3 inhibitor C-188-9 specifically targets and binds to the phosphotyrosyl peptide binding site within the Src homology 2 (SH2) domain of STAT3. This inhibits the Janus kinase (JAK)-mediated tyrosine phosphorylation and activation of STAT3. This impedes nuclear translocation of STAT3, prevents STAT3 binding to responsive gene promoters and blocks STAT3-mediated regulation of gene expression. STAT3 regulates the transcription of genes involved in several cellular functions. STAT3 is constitutively activated in a variety of human cancers and plays a key role in neoplastic transformation, uncontrolled tumor cell proliferation, resistance to apoptosis, metastasis, immune evasion, tumor angiogenesis, epithelial-mesenchymal transition (EMT) and the Warburg effect.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide
    2.1.2 InChI
    InChI=1S/C27H21NO5S/c1-33-18-11-13-19(14-12-18)34(31,32)28-24-16-23(27(30)22-9-5-4-8-21(22)24)26-20-7-3-2-6-17(20)10-15-25(26)29/h2-16,28-30H,1H3
    2.1.3 InChI Key
    QDCJDYWGYVPBDO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C3=CC=CC=C32)O)C4=C(C=CC5=CC=CC=C54)O
    2.2 Other Identifiers
    2.2.1 UNII
    KZ3DLD11RQ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. C188-9 Compound

    2. N-(4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl)-4-methoxybenzenesulfonamide

    3. Stat3 Inhibitor Tti-101

    4. Tti-101

    2.3.2 Depositor-Supplied Synonyms

    1. C188-9

    2. 432001-19-9

    3. Tti-101

    4. Stat3 Inhibitor Tti-101

    5. Kz3dld11rq

    6. C-188-9

    7. Stat3 Inhibitor C188-9

    8. Tti101

    9. Benzenesulfonamide, N-(1',2-dihydroxy(1,2'-binaphthalen)-4'-yl)-4-methoxy-

    10. N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide

    11. N-(4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl)-4-methoxybenzenesulfonamide

    12. Unii-kz3dld11rq

    13. Mls006011646

    14. Chembl3392776

    15. Schembl16394007

    16. Tti-101 [who-dd]

    17. N-(1b

    18. Bcp28881

    19. Ex-a1961

    20. Zinc1154831

    21. S8605

    22. Ccg-269459

    23. Ncgc00262829-02

    24. Ac-32659

    25. Bs-17257

    26. Smr004703404

    27. Hy-112288

    28. Cs-0044737

    29. Eu-0081697

    30. A16804

    31. C75162

    32. Ab00117290-01

    33. C 188-9

    34. N-[4-hydroxy-3-(2-hydroxy-1-naphthyl)-1-naphthyl]-4-methoxy-1-benzenesulfonamide

    2.4 Create Date
    2005-07-10
    3 Chemical and Physical Properties
    Molecular Weight 471.5 g/mol
    Molecular Formula C27H21NO5S
    XLogP35.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass471.11404394 g/mol
    Monoisotopic Mass471.11404394 g/mol
    Topological Polar Surface Area104 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity776
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1