KEGG   DRUG: Afatinib dimaleate
Entry
D09733                      Drug                                   

Name
Afatinib dimaleate (USAN);
Afatinib maleate (JAN);
Gilotrif (TN);
Giotrif (TN)
Product
Formula
C24H25ClFN5O3. (C4H4O4)2
Exact mass
717.1849
Mol weight
718.0827
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG01917  Receptor tyrosine kinase inhibitor
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
Remark
Therapeutic category: 4291
ATC code: L01XE13
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]
  Network
N10005  First/second-generation tyrosine kinase inhibitor to EGFR mutation
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB signaling pathway
hsa05200  Pathways in cancer
hsa05223  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
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE13 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)
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
Other DBs
PubChem: 124490473
ChEBI: 76003
ChEMBL: CHEMBL2105712
LigandBox: D09733
LinkDB
KCF data

ATOM        50
            1   C8x C    14.1460  -17.3152
            2   N5x N    14.1460  -18.7173
            3   C8y C    15.4079  -19.4184
            4   C8y C    16.5997  -18.7173
            5   C8y C    16.5997  -17.3152
            6   N5x N    15.4079  -16.6142
            7   C8x C    17.7915  -19.4184
            8   C8y C    18.9833  -18.7173
            9   C8y C    18.9833  -17.3152
            10  C8x C    17.7915  -16.6142
            11  N1b N    15.4079  -20.8205
            12  N1b N    20.2452  -19.7689
            13  C5a C    21.4370  -19.0679
            14  C2b C    22.6288  -19.7689
            15  C2b C    23.8907  -19.0679
            16  C8y C    16.5997  -21.5216
            17  C8x C    16.5997  -22.8536
            18  C8y C    17.7915  -23.5547
            19  C8y C    18.9833  -22.8536
            20  C8x C    18.9833  -21.5216
            21  C8x C    17.7915  -20.8205
            22  X   F    20.2452  -23.5547
            23  X   Cl   17.7915  -25.0269
            24  O5a O    21.4370  -17.6657
            25  C1b C    25.0826  -19.7689
            26  N1c N    26.2744  -19.1380
            27  C1a C    27.5363  -19.8390
            28  C1a C    26.2744  -17.7359
            29  O2a O    19.9648  -16.3337
            30  C1y C    21.3669  -16.3337
            31  C1x C    22.1381  -17.4554
            32  C1x C    23.4701  -17.0348
            33  O2x O    23.4701  -15.6327
            34  C1x C    22.1381  -15.2120
            35  C2b C    34.1937  -18.4360
            36  C2b C    35.5959  -18.4360
            37  C6a C    33.4927  -19.6502
            38  O6a O    32.0907  -19.6502
            39  O6a O    34.1841  -20.8475
            40  C6a C    36.2969  -19.6502
            41  O6a O    37.6988  -19.6502
            42  O6a O    35.6055  -20.8475
            43  C2b C    34.1937  -18.4360
            44  C2b C    35.5959  -18.4360
            45  C6a C    36.2969  -19.6502
            46  O6a O    37.6988  -19.6502
            47  O6a O    35.6055  -20.8475
            48  C6a C    33.4927  -19.6502
            49  O6a O    32.0907  -19.6502
            50  O6a O    34.1841  -20.8475
BOND        51
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13    8  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   11  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   18  23 1
            26   13  24 2
            27   15  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 1
            31    9  29 1
            32   30  29 1 #Down
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   30  34 1
            38   35  36 2
            39   35  37 1
            40   37  38 1
            41   37  39 2
            42   36  40 1
            43   40  41 2
            44   40  42 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    30.4500  -22.4000   30.4500  -17.5000
            1    38.6400  -17.5000   38.6400  -22.4000
            1  2
 ORIGINAL  1   35  36  40  41  42  37  38  39
 REPEAT    1   43  44  45  46  47  48  49  50

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