KEGG   DRUG: Neratinib maleate
Entry
D10898                      Drug                                   

Name
Neratinib maleate;
Nerlynx (TN)
Product
Formula
C30H29ClN6O3. C4H4O4
Exact mass
672.2099
Mol weight
673.1148
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG01917  Receptor tyrosine kinase inhibitor
 DG03158  HER2 tyrosine kinase inhibitor
Remark
ATC code: L01EH02
Chemical structure group: DG02303
Product (DG02303): D10898<US>
Efficacy
Antineoplastic, Receptor tyrosine kinase inhibitor
  Disease
Breast cancer (HER2 positive) [DS:H00031]
Target
EGFR [HSA:1956] [KO:K04361]
ERBB2* (HER2, CD340) [HSA_VAR:2064v1 2064v3] [HSA:2064] [KO:K05083]
ERBB4 (HER4) [HSA:2066] [KO:K05085]
  Network
N10009  Tyrosine kinase inhibitor to HER2 overexpression/amplification
  Pathway
hsa01521  EGFR tyrosine kinase inhibitor resistance
hsa04012  ErbB signaling pathway
hsa05200  Pathways in cancer
hsa05224  Breast cancer
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EH Human epidermal growth factor receptor 2 (HER2) tyrosine kinase inhibitors
     L01EH02 Neratinib
      D10898  Neratinib maleate <US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Neratinib
    D10898  Neratinib maleate
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   EGFR family
    EGFR
     D10898  Neratinib maleate <US>
    ERBB2* (HER2, CD340) [HSA_VAR:2064v1 2064v3]
     D10898  Neratinib maleate <US>
    ERBB4 (HER4)
     D10898  Neratinib maleate <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10898
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10898
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10898
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D10898
Other DBs
CAS: 915942-22-2
PubChem: 340650302
ChEMBL: CHEMBL3989921
LinkDB
KCF data

ATOM        48
            1   C8y C    18.1338  -13.9329
            2   C8y C    18.1338  -12.5326
            3   C8x C    16.9436  -11.8325
            4   C8y C    15.6833  -12.5326
            5   C8y C    15.6833  -13.9329
            6   C8x C    16.9436  -14.6331
            7   N5x N    14.4931  -11.8325
            8   C8x C    13.3028  -12.5326
            9   C8y C    13.3028  -13.9329
            10  C8y C    14.4931  -14.6331
            11  O2a O    19.3241  -11.4824
            12  N1b N    19.3241  -15.1232
            13  C5a C    20.5143  -14.4230
            14  C2b C    21.7046  -15.1232
            15  C2b C    22.8948  -14.4230
            16  C1b C    24.0851  -15.1232
            17  N1c N    25.2753  -14.4230
            18  O5a O    20.5143  -13.0228
            19  C1a C    26.3956  -15.1232
            20  C1a C    25.2753  -13.0228
            21  N1b N    14.4931  -16.0334
            22  C8y C    15.6833  -16.7335
            23  C3b C    12.1826  -14.6331
            24  N3a N    10.9223  -15.3332
            25  C8x C    16.8736  -16.0334
            26  C8x C    18.1338  -16.7335
            27  C8y C    18.1338  -18.0638
            28  C8y C    16.9436  -18.7640
            29  C8x C    15.6833  -18.0638
            30  X   Cl   16.9436  -20.1643
            31  C1b C    20.5143  -12.1126
            32  C1a C    21.7746  -11.4824
            33  O2a O    19.3241  -18.7640
            34  C1b C    20.5143  -18.0638
            35  C8y C    21.7746  -18.7640
            36  N5x N    21.7746  -20.1643
            37  C8x C    22.9649  -20.8644
            38  C8x C    24.1551  -20.1643
            39  C8x C    24.1551  -18.7640
            40  C8x C    22.9649  -18.0638
            41  C2b C    30.5420  -18.2136
            42  C2b C    28.9308  -18.2136
            43  C6a C    31.2426  -19.4045
            44  C6a C    28.2303  -19.4045
            45  O6a O    30.5420  -20.5955
            46  O6a O    32.5736  -19.4045
            47  O6a O    26.8992  -19.4045
            48  O6a O    28.9308  -20.5955
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    2  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   13  18 2
            20   17  19 1
            21   17  20 1
            22   10  21 1
            23   21  22 1
            24    9  23 1
            25   23  24 3
            26   22  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   22  29 1
            32   28  30 1
            33   11  31 1
            34   31  32 1
            35   27  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   35  40 1
            44   41  42 2
            45   41  43 1
            46   42  44 1
            47   43  45 1
            48   43  46 2
            49   44  47 1
            50   44  48 2

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