KEGG   DRUG: Afatinib dimaleate
Entry
D09733                      Drug                                   
Name
Afatinib dimaleate (USAN);
Afatinib maleate (JAN);
Gilotrif (TN);
Giotrif (TN)
Product
GILOTRIF (Boehringer Ingelheim Pharmaceuticals)
Formula
C24H25ClFN5O3. (C4H4O4)2
Exact mass
717.1849
Mol weight
718.08
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG01917  Receptor tyrosine kinase inhibitor
   DG03162  EGFR inhibitor
Transporter substrate
 DG01665  ABCB1 substrate
Remark
Therapeutic category: 4291
ATC code: L01EB03
Chemical structure group: DG00717
Product (DG00717): D09733<JP/US>
Efficacy
Antineoplastic, Receptor tyrosine kinase inhibitor
  Disease
Non-small cell lung cancer (EGFR mutation positive) [DS:H00014]
Target
EGFR* [HSA_VAR:1956v2] [HSA:1956] [KO:K04361]
ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
ERBB4 (HER4) [HSA:2066] [KO:K05085]
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB signaling pathway
hsa05200  Pathways in cancer
hsa05223  Non-small cell lung cancer
  Network
nt06266  Non-small cell lung cancer
Metabolism
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
    L01EB Epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors
     L01EB03 Afatinib
      D09733  Afatinib dimaleate (USAN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Afatinib
    D09733  Afatinib dimaleate (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D09733  Afatinib dimaleate (USAN); Afatinib maleate (JAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG01917  Receptor tyrosine kinase inhibitor
    DG03162  EGFR inhibitor
     DG00717  Afatinib
      D09733  Afatinib dimaleate
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00717  Afatinib
    D09733  Afatinib dimaleate
Drug classes [BR:br08332]
 Antineoplastic
  DG03162  EGFR inhibitor
   D09733  Afatinib dimaleate
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   EGFR family
    EGFR* [HSA_VAR:1956v2]
     D09733  Afatinib dimaleate (USAN) <JP/US>
    ERBB2 (HER2, CD340)
     D09733  Afatinib dimaleate (USAN) <JP/US>
    ERBB4 (HER4)
     D09733  Afatinib dimaleate (USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D09733
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D09733
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D09733
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09733
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D09733
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D09733
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG01917  Receptor tyrosine kinase inhibitor
    DG03162  EGFR inhibitor
     DG00717  Afatinib
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00717  Afatinib
Other DBs
PubChem: 124490473
ChEBI: 76003
LigandBox: D09733
LinkDB
KCF data

ATOM        50
            1   C2b C    26.0737  -14.3060
            2   C2b C    27.4759  -14.3060
            3   C6a C    25.3727  -15.5202
            4   O6a O    23.9707  -15.5202
            5   O6a O    26.0641  -16.7175
            6   C6a C    28.1769  -15.5202
            7   O6a O    29.5788  -15.5202
            8   O6a O    27.4855  -16.7175
            9   C8x C     6.5739  -14.4223
            10  N5x N     6.5739  -15.8855
            11  C8y C     7.8281  -16.5823
            12  C8y C     9.0822  -15.8855
            13  C8y C     9.0822  -14.4223
            14  N5x N     7.8281  -13.7255
            15  C8x C    10.2667  -16.5823
            16  C8y C    11.4512  -15.8855
            17  C8y C    11.4512  -14.4223
            18  C8x C    10.2667  -13.7255
            19  N1b N     7.8281  -17.9758
            20  C8y C     9.0822  -18.6725
            21  C8x C     9.0822  -19.9964
            22  C8y C    10.2667  -20.6931
            23  C8y C    11.4512  -19.9964
            24  C8x C    11.4512  -18.6725
            25  C8x C    10.2667  -17.9758
            26  X   F    12.7054  -20.6931
            27  X   Cl   10.2667  -22.1563
            28  N1b N    12.6357  -16.5126
            29  C5a C    13.8202  -15.8158
            30  C2b C    15.0047  -16.5126
            31  O5a O    13.8202  -14.4223
            32  C2b C    16.1892  -15.8158
            33  C1b C    17.3737  -16.5126
            34  N1c N    18.5582  -15.8158
            35  C1a C    19.7427  -16.5126
            36  C1a C    18.5582  -14.4223
            37  O2a O    12.6357  -13.7952
            38  C1y C    12.6357  -12.4017
            39  C1x C    13.8202  -11.4959
            40  C1x C    13.3325  -10.1721
            41  O2x O    11.9390  -10.1721
            42  C1x C    11.4512  -11.4959
            43  C2b C    26.0737  -14.3060
            44  C2b C    27.4759  -14.3060
            45  C6a C    28.1769  -15.5202
            46  O6a O    29.5788  -15.5202
            47  O6a O    27.4855  -16.7175
            48  C6a C    25.3727  -15.5202
            49  O6a O    23.9707  -15.5202
            50  O6a O    26.0641  -16.7175
BOND        51
            1     9  10 1
            2    10  11 2
            3    11  12 1
            4    12  13 1
            5    13  14 1
            6     9  14 2
            7    12  15 2
            8    15  16 1
            9    16  17 2
            10   17  18 1
            11   13  18 2
            12   11  19 1
            13   19  20 1
            14   20  21 2
            15   21  22 1
            16   22  23 2
            17   23  24 1
            18   24  25 2
            19   20  25 1
            20   23  26 1
            21   22  27 1
            22   16  28 1
            23   28  29 1
            24   29  30 1
            25   29  31 2
            26   30  32 2
            27   32  33 1
            28   33  34 1
            29   34  35 1
            30   34  36 1
            31   17  37 1
            32   38  37 1 #Down
            33   38  39 1
            34   39  40 1
            35   40  41 1
            36   41  42 1
            37   38  42 1
            38    1   2 2
            39    1   3 1
            40    3   4 1
            41    3   5 2
            42    2   6 1
            43    6   7 2
            44    6   8 1
            45   43  44 2
            46   43  48 1
            47   48  49 1
            48   48  50 2
            49   44  45 1
            50   45  46 2
            51   45  47 1
BRACKET     1    22.3300  -18.2700   22.3300  -13.3700
            1    30.5200  -13.3700   30.5200  -18.2700
            1  2
 ORIGINAL  1    1   2   6   7   8   3   4   5
 REPEAT    1   43  44  45  46  47  48  49  50

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