KEGG   DRUG: Nilotinib laurylsulfate
Entry
D12854                      Drug                                   
Name
Nilotinib laurylsulfate (USAN)
Formula
C28H22F3N7O. C12H26O4S
Exact mass
795.339
Mol weight
795.9132
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG03161  BCR-ABL inhibitor
Metabolizing enzyme substrate
 DG02918  CYP2C8 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 substrate
Remark
ATC code: L01EA03
Chemical structure group: DG00716
Product (DG00716): D06413<JP/US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
Comment
Treatment of myeloid leukemia
Target
BCR-ABL [HSA_VAR:25v1] [HSA:25] [KO:K06619]
PDGFR [HSA:5156 5159] [KO:K04363 K05089]
KIT (CD117) [HSA:3815] [KO:K05091]
  Pathway
hsa04010  MAPK signaling pathway
hsa04014  Ras signaling pathway
hsa05200  Pathways in cancer
Metabolism
Enzyme: CYP3A4 [HSA:1576]; CYP2C8 [HSA:1558]
Transporter: ABCB1 [HSA:5243]
Interaction
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
     L01EA03 Nilotinib
      D12854  Nilotinib laurylsulfate (USAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03161  BCR-ABL inhibitor
    DG00716  Nilotinib
     D12854  Nilotinib laurylsulfate
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG00716  Nilotinib
    D12854  Nilotinib laurylsulfate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00716  Nilotinib
     D12854  Nilotinib laurylsulfate
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00716  Nilotinib
    D12854  Nilotinib laurylsulfate
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   PDGFR family
    PDGFR
     D12854  Nilotinib laurylsulfate (USAN)
    KIT (CD117)
     D12854  Nilotinib laurylsulfate (USAN)
  Non-receptor tyrosine kinases
   ABL family
    BCR-ABL [HSA_VAR:25v1]
     D12854  Nilotinib laurylsulfate (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D12854
 Drug transporters
  D12854
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03161  BCR-ABL inhibitor
    DG00716  Nilotinib
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG00716  Nilotinib
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00716  Nilotinib
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00716  Nilotinib
Other DBs
CAS: 2634723-49-0
LinkDB
KCF data

ATOM        56
            1   C8y C    24.7049  -17.0065
            2   C8x C    24.7049  -15.6068
            3   C8y C    23.5152  -14.9069
            4   C8x C    22.2554  -15.6068
            5   C8y C    22.2554  -17.0065
            6   C8x C    23.5152  -17.7064
            7   N1b N    21.0657  -17.7064
            8   C5a C    19.8759  -17.0065
            9   C8y C    18.6862  -17.7064
            10  C8x C    17.4264  -17.0065
            11  C8y C    16.2367  -17.7064
            12  C8y C    16.2367  -19.1061
            13  C8x C    17.4264  -19.8059
            14  C8x C    18.6862  -19.1061
            15  N1b N    15.0469  -17.0765
            16  C8y C    13.7872  -17.7763
            17  N5x N    12.5974  -17.0765
            18  C8y C    11.4077  -17.7763
            19  C8x C    11.4077  -19.1761
            20  C8x C    12.5974  -19.8759
            21  N5x N    13.7872  -19.1761
            22  C8y C    10.0779  -17.0765
            23  C8x C    10.0779  -15.6768
            24  N5x N     8.8882  -14.9769
            25  C8x C     7.6984  -15.6768
            26  C8x C     7.6984  -17.0765
            27  C8x C     8.8882  -17.7763
            28  C1a C    15.0469  -19.8059
            29  O5a O    19.8759  -15.6068
            30  C8x C    25.8947  -19.1061
            31  N4y N    25.8947  -17.7064
            32  N5x N    27.2944  -19.5260
            33  C8y C    28.0642  -18.4062
            34  C8x C    27.2244  -17.2864
            35  C1d C    23.5152  -13.5072
            36  X   F    22.1154  -13.5072
            37  C1a C    29.5339  -18.4062
            38  X   F    24.9149  -13.5072
            39  X   F    23.5152  -12.1075
            40  C1b C    44.7678  -13.5649
            41  C1b C    43.5789  -14.2642
            42  C1b C    42.3899  -13.5649
            43  C1b C    41.1310  -14.2642
            44  C1b C    39.9421  -13.5649
            45  C1b C    38.7531  -14.2642
            46  C1b C    37.5642  -13.5649
            47  C1b C    36.3752  -14.2642
            48  C1b C    35.1163  -13.5649
            49  C1b C    33.9274  -14.2642
            50  C1b C    32.7384  -13.5649
            51  O2a O    31.5494  -14.2642
            52  C1a C    46.0267  -14.2642
            53  S4a S    30.1507  -14.2642
            54  O1d O    28.6820  -14.2642
            55  O1d O    30.1507  -12.8655
            56  O1d O    30.1507  -15.6630
BOND        59
            1    18  19 2
            2    19  20 1
            3    20  21 2
            4    21  16 1
            5     3   4 2
            6    18  22 1
            7     4   5 1
            8     5   6 2
            9     6   1 1
            10    9  10 2
            11   10  11 1
            12   22  23 2
            13   23  24 1
            14   24  25 2
            15   25  26 1
            16   26  27 2
            17   27  22 1
            18   11  12 2
            19   12  13 1
            20   13  14 2
            21   14   9 1
            22   11  15 1
            23    5   7 1
            24   15  16 1
            25    7   8 1
            26   12  28 1
            27    1   2 2
            28    8   9 1
            29    2   3 1
            30   16  17 2
            31   17  18 1
            32    8  29 2
            33   30  31 1
            34    1  31 1
            35   30  32 2
            36   32  33 1
            37   33  34 2
            38   31  34 1
            39    3  35 1
            40   35  36 1
            41   33  37 1
            42   35  38 1
            43   35  39 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54   50  51 1
            55   40  52 1
            56   51  53 1
            57   53  54 1
            58   53  55 2
            59   53  56 2

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