Bosutinib hydrate


Entry
D09728                      Drug                                   
Name
Bosutinib hydrate (JAN);
Bosutinib monohydrate;
Bosulif (TN)
Product
BOSULIF (U.S. Pharmaceuticals), BOSULIF (Pfizer Laboratories Div Pfizer)
Formula
C26H29Cl2N5O3. H2O
Exact mass
547.1753
Mol weight
548.4614
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG03161  BCR-ABL inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Therapeutic category: 4291
ATC code: L01EA04
Chemical structure group: DG00718
Product (DG00718): D09728<JP/US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
  Disease
Chronic myeloid leukemia (Philadelphia chromosome positive) [DS:H00004]
Target
BCR-ABL [HSA_VAR:25v2] [HSA:25] [KO:K06619]
SRC [HSA:6714] [KO:K05704]
  Network
N10002  Second/third-generation tyrosine kinase inhibitor to BCR-ABL fusion
  Pathway
hsa04012  ErbB signaling pathway
hsa05200  Pathways in cancer
hsa05220  Chronic myeloid leukemia
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07045  Antineoplastics - protein kinase inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EA BCR-ABL tyrosine kinase inhibitors
     L01EA04 Bosutinib
      D09728  Bosutinib hydrate (JAN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Bosutinib
    D09728  Bosutinib hydrate (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D09728  Bosutinib hydrate (JAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03161  BCR-ABL inhibitor
    DG00718  Bosutinib
     D09728  Bosutinib hydrate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00718  Bosutinib
     D09728  Bosutinib hydrate
Drug classes [BR:br08332]
 Antineoplastic
  DG03161  BCR-ABL inhibitor
   D09728  Bosutinib hydrate
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   SRC family
    SRC
     D09728  Bosutinib hydrate (JAN) <JP/US>
   ABL family
    BCR-ABL [HSA_VAR:25v2]
     D09728  Bosutinib hydrate (JAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D09728
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D09728
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D09728
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09728
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D09728
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D09728
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03161  BCR-ABL inhibitor
    DG00718  Bosutinib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00718  Bosutinib
Other DBs
PubChem: 124490468
ChEBI: 68533
LigandBox: D09728
KCF data

ATOM        37
            1   C8x C    19.0400  -18.3400
            2   C8y C    19.0400  -19.7400
            3   C8y C    20.2300  -20.4400
            4   C8y C    21.4900  -19.7400
            5   C8y C    21.4900  -18.3400
            6   N5x N    20.2300  -17.6400
            7   C8x C    22.6800  -20.4400
            8   C8y C    23.8700  -19.7400
            9   C8y C    23.8700  -18.3400
            10  C8x C    22.6800  -17.6400
            11  N1b N    20.2300  -21.8400
            12  O2a O    25.1300  -17.6400
            13  C1b C    26.3200  -18.3400
            14  C8y C    21.4900  -22.5400
            15  C8y C    21.4900  -23.9400
            16  C8x C    22.6800  -24.6400
            17  C8y C    23.8700  -23.9400
            18  C8y C    23.8700  -22.5400
            19  C8x C    22.6800  -21.8400
            20  X   Cl   25.1300  -24.6400
            21  C1b C    27.5100  -17.7100
            22  C1b C    28.7000  -18.4100
            23  N1y N    29.8900  -17.7100
            24  C1x C    31.0800  -18.4100
            25  C1x C    32.3400  -17.7100
            26  N1y N    32.3400  -16.3100
            27  C1x C    31.1500  -15.6100
            28  C1x C    29.8900  -16.3100
            29  O2a O    25.1300  -20.5100
            30  C1a C    26.3200  -19.8100
            31  X   Cl   20.3000  -24.6400
            32  O2a O    25.1300  -21.8400
            33  C1a C    26.3200  -22.6100
            34  C3b C    17.7800  -20.5100
            35  N3a N    16.5900  -21.2100
            36  C1a C    33.5300  -15.6100
            37  O0  O    32.6200  -22.6100
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13    9  12 1
            14   12  13 1
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   17  20 1
            23   13  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32    8  29 1
            33   29  30 1
            34   15  31 1
            35   18  32 1
            36   32  33 1
            37    2  34 1
            38   34  35 3
            39   26  36 1