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Ibrutinib (Q5984881)

Item Discussion
chemical compound
edit
Language Label Description Also known as
British English
Ibrutinib
chemical compound

    Statements

    Freebase ID
    /m/0hr5hzf
    1 reference
    stated in
    Q15241312 (Deleted Item)
    publication date
    28 October 2013
    CAS registry number
    936563-96-1
    2 references
    stated in
    Unique Ingredient Identifier English
    UNII English
    1X70OSD4VX
    language of work or name
    English
    title
    ibrutinib (English)
    retrieved
    20 November 2016
    InChIKey
    XYFPWWZEPKGCCK-GOSISDBHSA-N
    stated in
    Q18907859 (Deleted Item)
    retrieved
    10 April 2021
    reference URL
    https://commonchemistry.cas.org/detail?cas_rn=936563-96-1
    PubChem CID
    24821094
    1 reference
    stated in
    Q278487 (Deleted Item)
    PubChem CID
    24821094
    language of work or name
    English
    title
    Ibrutinib (English)
    retrieved
    20 November 2016
    chemical formula
    C₂₅H₂₄N₆O₂
    1 reference
    stated in
    Q278487 (Deleted Item)
    PubChem CID
    24821094
    language of work or name
    English
    title
    Ibrutinib (English)
    retrieved
    20 November 2016
    InChI
    InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
    1 reference
    stated in
    Q278487 (Deleted Item)
    PubChem CID
    24821094
    language of work or name
    English
    title
    Ibrutinib (English)
    retrieved
    20 November 2016
    InChIKey
    XYFPWWZEPKGCCK-GOSISDBHSA-N
    2 references
    stated in
    Q278487 (Deleted Item)
    PubChem CID
    24821094
    language of work or name
    English
    title
    Ibrutinib (English)
    retrieved
    20 November 2016
    stated in
    Q98915402 (Deleted Item)
    ChEBI ID
    76612
    mapping relation type English
    exact match English
    1 reference
    stated in
    ChEMBL English
    ChEMBL ID
    CHEMBL1873475
    language of work or name
    English
    title
    IBRUTINIB (English)
    retrieved
    20 November 2016
    ChemSpider ID
    26637187
    1 reference
    stated in
    ChemSpider
    ChemSpider ID
    26637187
    language of work or name
    English
    title
    Ibrutinib (English)
    retrieved
    20 November 2016
    UNII English
    1X70OSD4VX
    1 reference
    stated in
    Unique Ingredient Identifier English
    UNII English
    1X70OSD4VX
    language of work or name
    English
    title
    ibrutinib (English)
    retrieved
    20 November 2016
    Commons category
    Ibrutinib
    0 references
    ChEMBL ID
    CHEMBL1873475
    1 reference
    stated in
    ChEMBL English
    ChEMBL ID
    CHEMBL1873475
    language of work or name
    English
    title
    IBRUTINIB (English)
    retrieved
    20 November 2016
    KEGG ID English
    D10223
    1 reference
    stated in
    Q902623 (Deleted Item)
    ChEBI ID
    76612
    language of work or name
    English
    title
    ibrutinib (English)
    retrieved
    19 October 2016
    Guide to Pharmacology Ligand ID English
    6912
    1 reference
    stated in
    Q17091219 (Deleted Item)
    Guide to Pharmacology Ligand ID English
    6912
    language of work or name
    English
    title
    ibrutinib (English)
    retrieved
    20 November 2016
    DrugBank ID English
    09053
    1 reference
    stated in
    Q1122544 (Deleted Item)
    DrugBank ID English
    09053
    language of work or name
    English
    title
    Ibrutinib (English)
    retrieved
    20 November 2016
    has part
    carbon
    0 references
    NDF-RT ID English
    N0000189502
    1 reference
    stated in
    Unique Ingredient Identifier English
    UNII English
    1X70OSD4VX
    language of work or name
    English
    title
    ibrutinib (English)
    retrieved
    20 November 2016
    ATC code English
    L01XE27
    1 reference
    stated in
    Q1122544 (Deleted Item)
    DrugBank ID English
    09053
    language of work or name
    English
    title
    Ibrutinib (English)
    publication date
    17 November 2015
    isomeric SMILES
    C=CC(=O)N1CCC[C@H](C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N
    1 reference
    stated in
    Q278487 (Deleted Item)
    PubChem CID
    24821094
    language of work or name
    English
    title
    Ibrutinib (English)
    retrieved
    20 November 2016
    SMILES
    C=CC(=O)N1CCCC(C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N
    1 reference
    stated in
    Q278487 (Deleted Item)
    PubChem CID
    24821094
    language of work or name
    English
    title
    Ibrutinib (English)
    retrieved
    20 November 2016
    ECHA InfoCard ID
    100.232.543
    1 reference
    stated in
    Q59911453 (Deleted Item)
    ECHA InfoCard ID
    100.232.543
    retrieved
    27 December 2018
    title
    (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one (Form I) (English)
    quotation
    CAS no.: 936563-96-1 (English)
    Reaxys registry number English
    13102252
    1 reference
    stated in
    Q902623 (Deleted Item)
    ChEBI ID
    76612
    language of work or name
    English
    title
    ibrutinib (English)
    retrieved
    19 October 2016
    World Health Organisation international non-proprietary name English
    ibrutinib (English)
    1 reference
    stated in
    Q902623 (Deleted Item)
    ChEBI ID
    76612
    language of work or name
    English
    title
    ibrutinib (English)
    retrieved
    19 October 2016
    mass
    440.196 http://www.wikidata.org/entity/Q483261
    1 reference
    stated in
    Q278487 (Deleted Item)
    PubChem CID
    24821094
    language of work or name
    English
    title
    Ibrutinib (English)
    retrieved
    19 October 2016
    PDB structure ID English
    4IFG
    1 reference
    stated in
    Q766195 (Deleted Item)
    PDB structure ID English
    4IFG
    language of work or name
    English
    title
    4IFG (English)
    retrieved
    19 October 2016
    4RZ7
    1 reference
    stated in
    Q766195 (Deleted Item)
    PDB structure ID English
    4RZ7
    language of work or name
    English
    title
    4RZ7 (English)
    retrieved
    19 October 2016
    UMLS CUI English
    C3501358
    1 reference
    stated in
    Unique Ingredient Identifier English
    UNII English
    1X70OSD4VX
    language of work or name
    English
    title
    ibrutinib (English)
    retrieved
    20 November 2016
    RxNorm ID English
    1442981
    1 reference
    stated in
    Unique Ingredient Identifier English
    UNII English
    1X70OSD4VX
    language of work or name
    English
    title
    ibrutinib (English)
    retrieved
    20 November 2016
    pregnancy category English
    Q28123618 (Deleted Item)
    1 reference
    imported from Wikimedia project
    English Wikipedia
    active ingredient in English
    Q29005968 (Deleted Item)
    1 reference
    stated in
    RxNorm English
    RxNorm ID English
    1442987
    retrieved
    14 February 2018
    subject has role
    protein kinase inhibitors English
    1 reference
    stated in
    Q21008030 (Deleted Item)
    NDF-RT ID English
    N0000189502
    retrieved
    5 March 2018
    medical condition treated
    Q29496 (Deleted Item)
    1 reference
    stated in
    Q56863002 (Deleted Item)
    retrieved
    2 October 2018
    Q136312 (Deleted Item)
    1 reference
    stated in
    Q56863002 (Deleted Item)
    retrieved
    2 October 2018
    Q268713 (Deleted Item)
    1 reference
    stated in
    Q56863002 (Deleted Item)
    retrieved
    2 October 2018
    Waldenström macroglobulinemia English
    1 reference
    stated in
    Q56863002 (Deleted Item)
    retrieved
    2 October 2018
    Q1088156 (Deleted Item)
    1 reference
    stated in
    Q56863002 (Deleted Item)
    retrieved
    2 October 2018
    Q18553852 (Deleted Item)
    1 reference
    stated in
    Q56863002 (Deleted Item)
    retrieved
    2 October 2018
    graft-versus-host disease English
    1 reference
    stated in
    Q56863002 (Deleted Item)
    retrieved
    2 October 2018
    Q1138590 (Deleted Item)
    1 reference
    stated in
    Q56863002 (Deleted Item)
    retrieved
    2 October 2018
    Q208414 (Deleted Item)
    1 reference
    stated in
    Q56863002 (Deleted Item)
    retrieved
    2 October 2018
    B-cell lymphoma English
    1 reference
    stated in
    Q56863002 (Deleted Item)
    retrieved
    2 October 2018
    diffuse large B-cell lymphoma English
    1 reference
    stated in
    Q56863002 (Deleted Item)
    retrieved
    2 October 2018
    EC number
    805-642-2
    1 reference
    stated in
    Q59911453 (Deleted Item)
    ECHA InfoCard ID
    100.232.543
    retrieved
    27 December 2018
    title
    (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one (Form I) (English)
    quotation
    CAS no.: 936563-96-1 (English)
    physically interacts with
    Q401536 (Deleted Item)
    subject has role
    Q427492 (Deleted Item)
    1 reference
    stated in
    Q17091219 (Deleted Item)
    Guide to Pharmacology Ligand ID English
    6912
    language of work or name
    English
    retrieved
    17 August 2016
    Q21106693 (Deleted Item)
    subject has role
    Q427492 (Deleted Item)
    1 reference
    stated in
    Q17091219 (Deleted Item)
    Guide to Pharmacology Ligand ID English
    6912
    language of work or name
    English
    retrieved
    17 August 2016
    Q423572 (Deleted Item)
    subject has role
    Q427492 (Deleted Item)
    1 reference
    stated in
    Q17091219 (Deleted Item)
    Guide to Pharmacology Ligand ID English
    6912
    language of work or name
    English
    retrieved
    17 August 2016
    DSSTox substance ID English
    DTXSID60893450
    0 references
    LiverTox ID English
    Ibrutinib
    0 references
    Microsoft Academic ID
    2779878957
    0 references
    DSSTOX compound identifier English
    DTXCID601323465
    0 references
    PDB ligand ID English
    1E8
    0 references
    LiverTox likelihood score English
    Q83284515 (Deleted Item)
    1 reference
    stated in
    Q78239405 (Deleted Item)
    retrieved
    8 April 2021
    reference URL
    https://www.ncbi.nlm.nih.gov/books/n/livertox/Ibrutinib
    last update English
    13 April 2018
    HSDB ID English
    8260
    1 reference
    stated in
    Hazardous Substances Data Bank
    HSDB ID English
    8260
    publication date
    28 October 2019
    title
    IBRUTINIB (English)
    retrieved
    10 Mayıs 2021
    MedlinePlus drug identifier English
    a614007
    0 references
    P11199 (Deleted Property)
    PD003357 Property P11199 not found, cannot determine the data type to use.
    0 references
    P11143 (Deleted Property)
    Ibrutinib Property P11143 not found, cannot determine the data type to use.
    0 references
     
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