KEGG   DRUG: Afatinib
Entry
D09724                      Drug                                   
Name
Afatinib (USAN/INN)
Formula
C24H25ClFN5O3
Exact mass
485.163
Mol weight
485.9384
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG01917  Receptor tyrosine kinase inhibitor
   DG03162  EGFR inhibitor
Transporter substrate
 DG01665  ABCB1 substrate
Remark
ATC code: L01EB03
Chemical structure group: DG00717
Product (DG00717): D09733<JP/US>
Efficacy
Antineoplastic, Receptor tyrosine kinase inhibitor
Target
EGFR [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
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
      D09724  Afatinib (USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG01917  Receptor tyrosine kinase inhibitor
    DG03162  EGFR inhibitor
     DG00717  Afatinib
      D09724  Afatinib
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00717  Afatinib
    D09724  Afatinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   EGFR family
    EGFR
     D09724  Afatinib (USAN/INN)
    ERBB2 (HER2, CD340)
     D09724  Afatinib (USAN/INN)
    ERBB4 (HER4)
     D09724  Afatinib (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D09724
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
CAS: 850140-72-6
PubChem: 124490464
ChEBI: 61390
PDB-CCD: 0WM[PDBj]
LigandBox: D09724
KCF data

ATOM        34
            1   C8x C     9.5325  -10.7238
            2   N5x N     9.5325  -12.1252
            3   C8y C    10.7938  -12.8260
            4   C8y C    11.9851  -12.1252
            5   C8y C    11.9851  -10.7238
            6   N5x N    10.7938  -10.0230
            7   C8x C    13.1763  -12.8260
            8   C8y C    14.3676  -12.1252
            9   C8y C    14.3676  -10.7238
            10  C8x C    13.1763  -10.0230
            11  N1b N    10.7938  -14.2274
            12  C8y C    11.9851  -14.9281
            13  C8x C    11.9851  -16.2595
            14  C8y C    13.1763  -16.9603
            15  C8y C    14.3676  -16.2595
            16  C8x C    14.3676  -14.9281
            17  C8x C    13.1763  -14.2274
            18  X   F    15.6289  -16.9603
            19  X   Cl   13.1763  -18.4318
            20  N1b N    15.5631  -12.8089
            21  C5a C    16.7548  -12.1141
            22  C2b C    17.9496  -12.7974
            23  O5a O    16.7490  -10.7101
            24  C2b C    19.1315  -12.1084
            25  C1b C    20.3312  -12.7946
            26  N1c N    21.5107  -12.1071
            27  C1a C    22.7116  -12.7940
            28  C1a C    21.5050  -10.7101
            29  O2a O    15.5753  -10.0328
            30  C1y C    15.5753   -8.6328
            31  C1x C    16.7415   -7.7855
            32  C1x C    16.2960   -6.4146
            33  O2x O    14.8545   -6.4147
            34  C1x C    14.4091   -7.7856
BOND        37
            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   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   14  19 1
            22    8  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 2
            27   24  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

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