KEGG   DRUG: Nilotinib hydrochloride hydrateHelp
Entry
D06413                      Drug                                   

Name
Nilotinib hydrochloride hydrate (JAN);
Tasigna (TN)
Product
Formula
C28H22F3N7O. HCl. H2O
Exact mass
583.171
Mol weight
583.992
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
Cyp substrate
 DG01633  CYP3A substrate
Cyp inhibitor
 DG01522  CYP3A4 inhibitor
Transporter substrate
 DG01665  P-glycoprotein substrate
Remark
Therapeutic category: 4291
ATC code: L01XE08
Chemical structure group: DG00716
Product (DG00716): D06413<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]
PDGFR [HSA:5156 5159] [KO:K04363 K05089]
KIT (CD117) [HSA:3815] [KO:K05091]
  Network
N10002  Second/third-generation tyrosine kinase inhibitor to BCR-ABL fusion
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB signaling pathway
hsa05200  Pathways in cancer
hsa05220  Chronic myeloid leukemia
Metabolism
Enzyme: CYP3A4 [HSA:1576]; CYP2C8 [HSA:1558]
Transporter: ABCB1 [HSA:5243]
Interaction
Drug interaction
Structure map
map07045  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) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Nilotinib
    D06413  Nilotinib hydrochloride hydrate (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D06413  Nilotinib hydrochloride hydrate (JAN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   PDGFR family
    PDGFR
     D06413  Nilotinib hydrochloride hydrate (JAN) <JP/US>
    KIT (CD117)
     D06413  Nilotinib hydrochloride hydrate (JAN) <JP/US>
  Non-receptor tyrosine kinases
   ABL family
    BCR-ABL [HSA_VAR:25v2]
     D06413  Nilotinib hydrochloride hydrate (JAN) <JP/US>
Antineoplastics [br08340.html]
 D06413
New drug approvals in the USA [br08319.html]
 New Molecular Entity and New Therapeutic Biological Product Approvals
  D06413
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D06413
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D06413
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D06413
Pharmacogenomic biomarkers in FDA drug labels [br08341.html]
 Companion diagnostics
  D06413
 Polymorphisms and germline mutations
  D06413
BRITE hierarchy
Other DBs
PubChem: 47208069
ChEMBL: CHEMBL1201740
LigandBox: D06413
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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