KEGG   DRUG: NilotinibHelp
Entry
D08953                      Drug                                   

Name
Nilotinib (USAN/INN)
Formula
C28H22F3N7O
Exact mass
529.1838
Mol weight
529.5158
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
Enzyme substrate
 DG01633  CYP3A substrate
Transporter substrate
 DG01665  ABCB1(P-GP) substrate
Remark
ATC code: L01XE08
Chemical structure group: DG00716
Product (DG00716): D06413<JP/US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
Target
BCR-ABL [HSA:25] [KO:K06619]
PDGFR [HSA:5156 5159] [KO:K04363 K05089]
KIT (CD117) [HSA:3815] [KO:K05091]
  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
      D08953  Nilotinib (USAN/INN)
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Nilotinib
    D08953  Nilotinib (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   PDGFR family
    PDGFR
     D08953  Nilotinib (USAN/INN)
    KIT (CD117)
     D08953  Nilotinib (USAN/INN)
  Non-receptor tyrosine kinases
   ABL family
    BCR-ABL
     D08953  Nilotinib (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 641571-10-0
PubChem: 96025636
ChEBI: 52172
ChEMBL: CHEMBL255863
PDB-CCD: NIL[PDBj]
LigandBox: D08953
LinkDB All DBs
KCF data Show

ATOM        39
            1   C8y C    24.8105  -17.2351
            2   C8x C    24.8105  -15.8338
            3   C8y C    23.6194  -15.1331
            4   C8x C    22.3582  -15.8338
            5   C8y C    22.3582  -17.2351
            6   C8x C    23.6194  -17.9357
            7   N1b N    21.1671  -17.9357
            8   C5a C    19.9760  -17.2351
            9   C8y C    18.7849  -17.9357
            10  C8x C    17.5237  -17.2351
            11  C8y C    16.3326  -17.9357
            12  C8y C    16.3326  -19.3370
            13  C8x C    17.5237  -20.0377
            14  C8x C    18.7849  -19.3370
            15  N1b N    15.1415  -17.3051
            16  C8y C    13.8804  -18.0058
            17  N5x N    12.6892  -17.3051
            18  C8y C    11.4981  -18.0058
            19  C8x C    11.4981  -19.4071
            20  C8x C    12.6892  -20.1077
            21  N5x N    13.8804  -19.4071
            22  C8y C    10.1669  -17.3051
            23  C8x C    10.1669  -15.9038
            24  N5x N     8.9758  -15.2032
            25  C8x C     7.7847  -15.9038
            26  C8x C     7.7847  -17.3051
            27  C8x C     8.9758  -18.0058
            28  C1a C    15.1415  -20.0377
            29  O5a O    19.9760  -15.8338
            30  C8x C    26.0016  -19.3370
            31  N4y N    26.0016  -17.9357
            32  N5x N    27.4029  -19.7574
            33  C8y C    28.1736  -18.6364
            34  C8x C    27.3328  -17.5153
            35  C1d C    23.6193  -13.7318
            36  X   F    22.2180  -13.7318
            37  C1a C    29.5749  -18.6364
            38  X   F    25.0206  -13.7318
            39  X   F    23.6193  -12.3305
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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