KEGG   DRUG: Bosutinib
Entry
D03252                      Drug                                   

Name
Bosutinib (USAN)
Formula
C26H29Cl2N5O3
Exact mass
529.1647
Mol weight
530.4462
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG02021  Src inhibitor
 DG02022  Non-receptor tyrosine kinase inhibitor
  DG02021  Src inhibitor
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: L01XE14
Chemical structure group: DG00718
Product (DG00718): D09728<JP/US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
Target
ABL1 [HSA:25] [KO:K06619]
SRC [HSA:6714] [KO:K05704]
  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
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE14 Bosutinib
      D03252  Bosutinib (USAN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   SRC family
    SRC
     D03252  Bosutinib (USAN)
   ABL family
    ABL1
     D03252  Bosutinib (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D03252
Other DBs
CAS: 380843-75-4
PubChem: 17397405
ChEBI: 39112
ChEMBL: CHEMBL288441
PDB-CCD: DB8[PDBj]
LigandBox: D03252
NIKKAJI: J1.678.415J
LinkDB
KCF data

ATOM        36
            1   C8x C     9.8958  -21.5428
            2   C8y C     9.8958  -22.9346
            3   C8y C    11.1012  -23.6306
            4   C8y C    12.3066  -22.9346
            5   C8y C    12.3066  -21.5428
            6   N5x N    11.1012  -20.8469
            7   C8x C    13.5120  -23.6306
            8   C8y C    14.7174  -22.9346
            9   C8y C    14.7174  -21.5428
            10  C8x C    13.5120  -20.8469
            11  N1b N    11.1012  -25.0225
            12  O2a O    15.9254  -20.8471
            13  C1b C    17.1327  -21.5441
            14  C8y C    12.3073  -25.7188
            15  C8y C    12.3073  -27.1103
            16  C8x C    13.5127  -27.8062
            17  C8y C    14.7180  -27.1103
            18  C8y C    14.7180  -25.7188
            19  C8x C    13.5127  -25.0229
            20  X   Cl   15.9256  -27.8074
            21  C1b C    18.3178  -20.8604
            22  C1b C    19.5241  -21.5574
            23  N1y N    20.6976  -20.8803
            24  C1x C    21.8864  -21.5674
            25  C1x C    23.0930  -20.8714
            26  N1y N    23.0936  -19.4785
            27  C1x C    21.9048  -18.7914
            28  C1x C    20.6981  -19.4874
            29  O2a O    15.9124  -23.6600
            30  C1a C    17.1249  -22.9600
            31  X   Cl   11.1131  -27.7995
            32  O2a O    15.9290  -25.0196
            33  C1a C    17.1512  -25.7255
            34  C3b C     8.6529  -23.6519
            35  N3a N     7.4405  -24.3519
            36  C1a C    24.3192  -18.7718
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

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