KEGG   DRUG: Ibrutinib
Entry
D10223                      Drug                                   
Name
Ibrutinib (JAN/USAN);
Imbruvica (TN)
Product
IMBRUVICA (Pharmacyclics LLC)
Formula
C25H24N6O2
Exact mass
440.1961
Mol weight
440.50
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG02022  BTK inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
Remark
Therapeutic category: 4291
ATC code: L01EL01
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
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EL Bruton's tyrosine kinase (BTK) inhibitors
     L01EL01 Ibrutinib
      D10223  Ibrutinib (JAN/USAN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Bruton Tyrosine Kinase 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)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG02022  BTK inhibitor
    D10223  Ibrutinib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   D10223  Ibrutinib
Drug classes [BR:br08332]
 Antineoplastic
  DG02022  BTK inhibitor
   D10223  Ibrutinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   TEC family
    BTK
     D10223  Ibrutinib (JAN/USAN) <JP/US>
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
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10223
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D10223
Other DBs
CAS: 936563-96-1
PubChem: 163312254
ChEBI: 76612
PDB-CCD: 1E8[PDBj]
LinkDB
KCF data

ATOM        33
            1   C8x C    12.5300  -16.3800
            2   N5x N    12.5300  -17.7800
            3   C8y C    13.7200  -18.4800
            4   C8y C    14.9800  -17.7800
            5   C8y C    14.9800  -16.3800
            6   N5x N    13.7200  -15.6800
            7   N1a N    13.7200  -19.8800
            8   C8y C    16.3100  -18.2000
            9   N5x N    17.0800  -17.0800
            10  N4y N    16.3100  -15.9600
            11  C1y C    16.8000  -14.6300
            12  O2a O    19.1100  -23.0300
            13  C8y C    18.4100  -21.8400
            14  C8x C    19.1100  -20.6500
            15  C8x C    18.4100  -19.3900
            16  C8y C    17.0100  -19.3900
            17  C8x C    16.3100  -20.5800
            18  C8x C    17.0100  -21.8400
            19  C8y C    20.5100  -23.0300
            20  C8x C    21.2100  -24.2200
            21  C8x C    22.6100  -24.2200
            22  C8x C    23.3100  -23.0300
            23  C8x C    22.6100  -21.7700
            24  C8x C    21.2100  -21.7700
            25  C1x C    18.2000  -14.6300
            26  N1y N    18.9000  -13.3700
            27  C1x C    18.2000  -12.1800
            28  C1x C    16.8000  -12.1800
            29  C1x C    16.1000  -13.3700
            30  C5a C    20.3000  -13.3700
            31  O5a O    20.9300  -12.1100
            32  C2b C    21.0000  -14.5600
            33  C2a C    22.4000  -14.5600
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   11  10 1 #Down
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   12  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   16   8 1
            28   11  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   11  29 1
            34   26  30 1
            35   30  31 2
            36   30  32 1
            37   32  33 2

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