KEGG   DRUG: D06413Help
Entry
D06413                      Drug                                   

Name
Nilotinib hydrochloride hydrate (JAN);
Tasigna (TN)
Formula
C28H22F3N7O. HCl. H2O
Exact mass
583.171
Mol weight
583.992
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Antineoplastic [DS:H00004]
Remark
ATC code: 
Drug group: 
Comment
Indications: Philadelphia chromosome positive chronic myeloid leukemia (Ph+ CML)
UGT1A1 (TA)7/(TA)7 genotype (UGT1A1*28) was associated with a increase in the risk of hyperbilirubinemia. Therefor, Nilotinib is used for UGT1A1*28 negative patients.
Target
Bcr-Abl tyrosine kinase inhibitor [HSA:25] [KO:K06619];
PDGFRA tyrosine kinase inhibitor [HSA:5156] [KO:K04363];
PDGFRB tyrosine kinase inhibitor [HSA:5159] [KO:K05089];
c-KIT tyrosine kinase inhibitor [HSA:3815] [KO:K05091]
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB signaling pathway
hsa04020  Calcium signaling pathway
hsa04060  Cytokine-cytokine receptor interaction
hsa04110  Cell cycle
hsa05200  Pathways in cancer
hsa05220  Chronic myeloid leukemia  
 
Metabolism
Enzyme: CYP3A4 [HSA:1576], CYP2C8 [HSA:1558]
Transporter: ABCB1 [HSA:5243]
Interaction
Genomic biomarker: BCR-ABL [HSA:613 25], UGT1A1 [HSA:54658]
CYP inhibition: CYP3A [HSA:1576 1577 1551]
Drug interaction
Structure map
Antineoplastics - protein kinases 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
     L01XE08 Nilotinib
      D06413  Nilotinib hydrochloride hydrate (JAN)
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Nilotinib
    D06413  Nilotinib hydrochloride hydrate (JAN)
Target-based classification of drugs [BR:br08310]
 Cytokine receptors
  Receptor tyrosine kinase
   RTK class III (PDGF receptor family)
    PDGFRA tyrosine kinase
     Nilotinib
      D06413  Nilotinib hydrochloride hydrate (JAN)
    PDGFRB tyrosine kinase
     Nilotinib
      D06413  Nilotinib hydrochloride hydrate (JAN)
 Protein kinases
  Tyrosine protein kinases
   Abl family
    Bcr-Abl tyrosine kinase
     Nilotinib
      D06413  Nilotinib hydrochloride hydrate (JAN)
Antineoplastics [BR:br08308]
 Molecularly targeted agents
  Receptor tyrosine kinase inhibitor
   Nilotinib
    D06413  Nilotinib hydrochloride hydrate (JAN)
Cytochrome P450 interactions [BR:br08309]
 Substrates
  CYP2C8
   Nilotinib
    D06413  Nilotinib hydrochloride hydrate (JAN)
  CYP3A4
   Nilotinib
    D06413  Nilotinib hydrochloride hydrate (JAN)
 Inhbitors
  CYP3A
   Nilotinib
    D06413  Nilotinib hydrochloride hydrate (JAN)
BRITE hierarchy
Other DBs
PubChem: 
LigandBox: 
KCF data Show

ATOM        41
            1   C8y C    32.4721  -18.1486
            2   C8x C    32.4721  -16.7459
            3   C8y C    31.2798  -16.0446
            4   C8x C    30.0173  -16.7459
            5   C8y C    30.0173  -18.1486
            6   C8x C    31.2798  -18.8499
            7   N1b N    28.8250  -18.8499
            8   C5a C    27.6328  -18.1486
            9   C8y C    26.4405  -18.8499
            10  C8x C    25.1779  -18.1486
            11  C8y C    23.9857  -18.8499
            12  C8y C    23.9857  -20.2525
            13  C8x C    25.1779  -20.9539
            14  C8x C    26.4405  -20.2525
            15  N1b N    22.7934  -18.2187
            16  C8y C    21.5309  -18.9199
            17  N5x N    20.3387  -18.2187
            18  C8y C    19.1464  -18.9199
            19  C8x C    19.1464  -20.3227
            20  C8x C    20.3387  -21.0240
            21  N5x N    21.5309  -20.3227
            22  C8y C    17.8841  -18.2187
            23  C8x C    17.8841  -16.8161
            24  N5x N    16.6918  -16.1147
            25  C8x C    15.4995  -16.8161
            26  C8x C    15.4995  -18.2187
            27  C8x C    16.6918  -18.9199
            28  C1a C    22.7934  -20.9539
            29  O5a O    27.6326  -16.7207
            30  C8x C    33.7016  -20.2382
            31  N4y N    33.6900  -18.8385
            32  N5x N    35.0363  -20.6599
            33  C8y C    35.8498  -19.5208
            34  C8x C    35.0176  -18.3950
            35  C1d C    31.2973  -14.6211
            36  X   F    29.8274  -14.6211
            37  C1a C    37.2325  -19.5095
            38  X   F    32.6271  -14.6211
            39  X   F    31.2973  -13.2212
            40  X   Cl   31.1503  -21.2102
            41  O0  O    31.5001  -23.5201
BOND        43
            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

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