KEGG   DRUG: Neratinib maleateHelp
Entry
D10898                      Drug                                   

Name
Neratinib maleate;
Nerlynx (TN)
Product
Formula
C30H29ClN6O3. C4H4O4
Exact mass
672.2099
Mol weight
673.1148
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
ATC code: L01XE45
Chemical structure group: DG02303
Product (DG02303): D10898<US>
Efficacy
Antineoplastic, Receptor tyrosine kinase inhibitor
  Disease
Breast cancer (early stage HER2-overexpressed/amplified) [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
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE45 Neratinib
      D10898  Neratinib maleate <US>
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
BRITE hierarchy
Other DBs
CAS: 915942-22-2
PubChem: 340650302
ChEMBL: CHEMBL3989921
LinkDB All DBs
KCF data Show

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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