KEGG   DRUG: IbrutinibHelp
Entry
D10223                      Drug                                   

Name
Ibrutinib (JAN/USAN);
Imbruvica (TN)
Product
Formula
C25H24N6O2
Exact mass
440.1961
Mol weight
440.4971
Structure
Mol fileKCF fileDB search
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A substrate
Remark
Therapeutic category: 4291
ATC code: L01XE27
Product: D10223<JP/US>
Efficacy
Antineoplastic, Bruton's tyrosine kinase inhibitor
  Disease
Mantle cell lymphoma [DS:H01464]
Chronic lymphocytic leukemia [DS:H00005]
Chronic lymphocytic leukemia (chromosome 17p deletion) [DS:H00005]
Waldenström's macroglobulinemia [DS:H00011]
Chronic graft versus host disease [DS:H00084]
Target
BTK [HSA:695] [KO:K07370]
  Pathway
hsa04662  B cell receptor signaling pathway
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]
Interaction
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE27 Ibrutinib
      D10223  Ibrutinib (JAN/USAN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Ibrutinib
    D10223  Ibrutinib (JAN/USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D10223  Ibrutinib (JAN/USAN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   Tec family
    BTK
     D10223  Ibrutinib (JAN/USAN) <JP/US>
Antineoplastics [br08340.html]
 D10223
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10223
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10223
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D10223
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10223
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D10223
BRITE hierarchy
Other DBs
CAS: 936563-96-1
PubChem: 163312254
ChEBI: 76612
ChEMBL: CHEMBL1873475
PDB-CCD: 1E8[PDBj]
LinkDB All DBs
KCF data Show

ATOM        33
            1   C8x C    18.4100  -20.7200
            2   N5x N    18.4100  -22.1200
            3   C8y C    19.6000  -22.8200
            4   C8y C    20.8600  -22.1200
            5   C8y C    20.8600  -20.7200
            6   N5x N    19.6000  -20.0200
            7   N1a N    19.6000  -24.2200
            8   C8y C    22.1900  -22.5400
            9   N5x N    22.9600  -21.4200
            10  N4y N    22.1900  -20.3000
            11  C8y C    23.3800  -23.2400
            12  C8x C    23.3800  -24.6400
            13  C8x C    24.6400  -25.3400
            14  C8y C    25.8300  -24.6400
            15  C8x C    25.8300  -23.2400
            16  C8x C    24.6400  -22.5400
            17  O2a O    27.0200  -25.3400
            18  C8y C    28.2100  -24.6400
            19  C8x C    29.4000  -25.3400
            20  C8x C    30.6600  -24.6400
            21  C8x C    30.6600  -23.2400
            22  C8x C    29.4700  -22.5400
            23  C8x C    28.2100  -23.2400
            24  C1y C    22.6800  -18.9700
            25  C1x C    24.0800  -18.6900
            26  N1y N    24.5000  -17.3600
            27  C1x C    23.5900  -16.3100
            28  C1x C    22.1900  -16.5900
            29  C1x C    21.7000  -17.9200
            30  C5a C    25.6900  -16.6600
            31  C2b C    26.8800  -17.3600
            32  O5a O    25.6900  -15.2600
            33  C2a C    28.0700  -16.6600
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     4   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   24  10 1 #Down
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   24  29 1
            34   30  31 1
            35   30  26 1
            36   30  32 2
            37   31  33 2

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