KEGG   DRUG: Nilotinib hydrochloride hydrate
Entry
D06413                      Drug                                   

Name
Nilotinib hydrochloride hydrate (JAN);
Nilotinib monohydrochloride monohydrate;
Tasigna (TN)
Product
Formula
C28H22F3N7O. HCl. H2O
Exact mass
583.171
Mol weight
583.992
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
 DG03161  BCR-ABL tyrosine kinase inhibitor
Metabolizing enzyme substrate
 DG02918  CYP2C8 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 substrate
Remark
Therapeutic category: 4291
ATC code: L01EA03
Chemical structure group: DG00716
Product (DG00716): D06413<JP/US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
  Disease
Chronic myeloid leukemia (Philadelphia chromosome positive) [DS:H00004]
Chronic myelogenous 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
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
     L01EA03 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>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  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
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D06413
 Drug transporters
  D06413
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D06413
 Polymorphisms and mutations affecting drug response
  D06413
Other DBs
PubChem: 47208069
ChEMBL: CHEMBL1201740
LigandBox: D06413
LinkDB
KCF data

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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