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    Gunagratinib

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    2D Structure
    Also known as: Gunagratinib [inn], 9d589fd91a, (s)-1-(1-acryloylpyrrolidin-3-yl)-3-((3,5-dimethoxyphenyl)ethynyl)-5-(methylamino)-1h-pyrazole-4-carboxamide, 1h-pyrazole-4-carboxamide, 3-(2-(3,5-dimethoxyphenyl)ethynyl)-5-(methylamino)-1-((3s)-1-(1-oxo-2-propen-1-yl)-3-pyrrolidinyl)-, 2211082-53-8, Unii-9d589fd91a
    Molecular Formula
    C22H25N5O4
    Molecular Weight
    423.5  g/mol
    InChI Key
    QFUIJOBJAQBGDH-HNNXBMFYSA-N
    FDA UNII
    9D589FD91A
    Gunagratinib is a small molecule pan inhibitor of human fibroblast growth factor receptors (FGFRs), with potential antiangiogenic and antineoplastic activities. Upon oral administration,gunagratinib inhibits the activities of FGFRs, which may result in the inhibition of both tumor angiogenesis and tumor cell proliferation, and the induction of tumor cell death. FGFRs, a family of receptor tyrosine kinases upregulated in various tumor cell types, may be involved in tumor cell differentiation and proliferation, tumor angiogenesis, and tumor cell survival.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
    2.1.2 InChI
    InChI=1S/C22H25N5O4/c1-5-19(28)26-9-8-15(13-26)27-22(24-2)20(21(23)29)18(25-27)7-6-14-10-16(30-3)12-17(11-14)31-4/h5,10-12,15,24H,1,8-9,13H2,2-4H3,(H2,23,29)/t15-/m0/s1
    2.1.3 InChI Key
    QFUIJOBJAQBGDH-HNNXBMFYSA-N
    2.1.4 Canonical SMILES
    CNC1=C(C(=NN1C2CCN(C2)C(=O)C=C)C#CC3=CC(=CC(=C3)OC)OC)C(=O)N
    2.1.5 Isomeric SMILES
    CNC1=C(C(=NN1[C@H]2CCN(C2)C(=O)C=C)C#CC3=CC(=CC(=C3)OC)OC)C(=O)N
    2.2 Other Identifiers
    2.2.1 UNII
    9D589FD91A
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Gunagratinib [inn]

    2. 9d589fd91a

    3. (s)-1-(1-acryloylpyrrolidin-3-yl)-3-((3,5-dimethoxyphenyl)ethynyl)-5-(methylamino)-1h-pyrazole-4-carboxamide

    4. 1h-pyrazole-4-carboxamide, 3-(2-(3,5-dimethoxyphenyl)ethynyl)-5-(methylamino)-1-((3s)-1-(1-oxo-2-propen-1-yl)-3-pyrrolidinyl)-

    5. 2211082-53-8

    6. Unii-9d589fd91a

    7. Icp192

    8. Schembl21115009

    9. Gtpl11669

    10. Icp-192

    11. Hy-132817

    12. Cs-0204086

    13. 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3s)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

    2.4 Create Date
    2019-07-20
    3 Chemical and Physical Properties
    Molecular Weight 423.5 g/mol
    Molecular Formula C22H25N5O4
    XLogP32.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count8
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area112
    Heavy Atom Count31
    Formal Charge0
    Complexity735
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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