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 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
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG01917  Receptor tyrosine kinase inhibitor
    DG03158  HER2 inhibitor
     DG02303  Neratinib
      D10898  Neratinib maleate
Drug classes [BR:br08332]
 Antineoplastic
  DG03158  HER2 inhibitor
   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
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG01917  Receptor tyrosine kinase inhibitor
    DG03158  HER2 inhibitor
     DG02303  Neratinib
Other DBs
CAS: 915942-22-2
PubChem: 340650302
LinkDB
KCF data

ATOM        48
            1   C8y C    15.0537  -13.7228
            2   C8y C    15.0537  -12.3225
            3   C8x C    13.8635  -11.6224
            4   C8y C    12.6032  -12.3225
            5   C8y C    12.6032  -13.7228
            6   C8x C    13.8635  -14.4230
            7   N5x N    11.4130  -11.6224
            8   C8x C    10.2227  -12.3225
            9   C8y C    10.2227  -13.7228
            10  C8y C    11.4130  -14.4230
            11  N1b N    11.4130  -15.8233
            12  C8y C    12.6032  -16.5234
            13  C3b C     9.1025  -14.4230
            14  N3a N     7.8423  -15.1231
            15  C8x C    13.7935  -15.8233
            16  C8x C    15.0537  -16.5234
            17  C8y C    15.0537  -17.8537
            18  C8y C    13.8635  -18.5539
            19  C8x C    12.6032  -17.8537
            20  X   Cl   13.8635  -19.9542
            21  O2a O    16.2440  -18.5539
            22  C1b C    17.4342  -17.8537
            23  C8y C    18.6945  -18.5539
            24  N5x N    18.6945  -19.9542
            25  C8x C    19.8848  -20.6543
            26  C8x C    21.0750  -19.9542
            27  C8x C    21.0750  -18.5539
            28  C8x C    19.8848  -17.8537
            29  N1b N    16.2650  -14.4156
            30  O2a O    16.2673  -11.6284
            31  C1b C    16.2673  -10.2284
            32  C1a C    17.4626   -9.5380
            33  C5a C    17.4539  -13.7225
            34  C2b C    18.6501  -14.4066
            35  O5a O    17.4481  -12.3201
            36  C2b C    19.8313  -13.7181
            37  C1b C    21.0313  -14.4044
            38  N1c N    22.2107  -13.7171
            39  C1a C    23.4115  -14.4040
            40  C1a C    22.2051  -12.3201
            41  C2b C    27.4619  -18.0035
            42  C2b C    25.8507  -18.0035
            43  C6a C    28.1625  -19.1944
            44  C6a C    25.1502  -19.1944
            45  O6a O    27.4619  -20.3854
            46  O6a O    29.4935  -19.1944
            47  O6a O    23.8191  -19.1944
            48  O6a O    25.8507  -20.3854
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   10  11 1
            13   11  12 1
            14    9  13 1
            15   13  14 3
            16   12  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   12  19 1
            22   18  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32    1  29 1
            33    2  30 1
            34   30  31 1
            35   31  32 1
            36   29  33 1
            37   33  34 1
            38   33  35 2
            39   34  36 2
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   38  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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