KEGG   DRUG: Dacomitinib
Entry
D09883                      Drug                                   
Name
Dacomitinib (INN)
Formula
C24H25ClFN5O2
Exact mass
469.1681
Mol weight
469.939
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG01917  Receptor tyrosine kinase inhibitor
   DG03162  EGFR inhibitor
Metabolizing enzyme inhibitor
 DG01645  CYP2D6 inhibitor
Remark
ATC code: L01EB07
Chemical structure group: DG01793
Product (DG01793): D10514<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
hsa04012  ErbB signaling pathway
hsa04020  Calcium signaling pathway
Interaction
CYP inhibition: CYP2D6 [HSA:1565]
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
     L01EB07 Dacomitinib
      D09883  Dacomitinib (INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG01917  Receptor tyrosine kinase inhibitor
    DG03162  EGFR inhibitor
     DG01793  Dacomitinib
      D09883  Dacomitinib
 Metabolizing enzyme inhibitor
  DG01645  CYP2D6 inhibitor
   DG01793  Dacomitinib
    D09883  Dacomitinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   EGFR family
    EGFR
     D09883  Dacomitinib (INN)
    ERBB2 (HER2, CD340)
     D09883  Dacomitinib (INN)
    ERBB4 (HER4)
     D09883  Dacomitinib (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D09883
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG01917  Receptor tyrosine kinase inhibitor
    DG03162  EGFR inhibitor
     DG01793  Dacomitinib
 Metabolizing enzyme inhibitor
  DG01645  CYP2D6 inhibitor
   DG01793  Dacomitinib
Other DBs
CAS: 1110813-31-4
PubChem: 135626635
ChEBI: 132268
PDB-CCD: 1C9[PDBj]
LigandBox: D09883
KCF data

ATOM        33
            1   C8y C    17.0832  -13.4464
            2   C8y C    17.0832  -14.8467
            3   C8x C    15.8930  -15.5469
            4   C8y C    14.7027  -14.8467
            5   C8y C    14.7027  -13.4464
            6   C8x C    15.8930  -12.7463
            7   C8y C    13.4424  -15.5469
            8   N5x N    12.2522  -14.8467
            9   C8x C    12.2522  -13.4464
            10  N5x N    13.4424  -12.7463
            11  N1b N    18.3435  -15.5469
            12  O2a O    18.3435  -12.7463
            13  N1b N    13.4424  -16.9472
            14  C1a C    18.3293  -11.3400
            15  C5a C    19.5505  -14.8367
            16  C2b C    20.7545  -15.5188
            17  O5a O    19.5390  -13.4400
            18  C2b C    21.9263  -14.8294
            19  C1b C    23.1364  -15.5152
            20  N1y N    24.3566  -14.7971
            21  C1x C    25.5657  -15.4815
            22  C1x C    26.7722  -14.7712
            23  C1x C    26.7603  -13.3713
            24  C1x C    25.5512  -12.6868
            25  C1x C    24.3447  -13.3971
            26  C8y C    14.6528  -17.6394
            27  C8x C    14.6585  -19.0397
            28  C8y C    15.8738  -19.7348
            29  C8y C    17.0834  -19.0298
            30  C8x C    17.0776  -17.6295
            31  C8x C    15.8624  -16.9344
            32  X   Cl   15.8795  -21.1400
            33  X   F    18.3005  -19.7259
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            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    7  13 1
            15   12  14 1
            16   11  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
            28   13  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   28  32 1
            36   29  33 1

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  All links  
Ontology (4)   
   KEGG BRITE (4)   
Drug (2)   
   KEGG DGROUP (1)   
   LigandBox (1)   
Chemical substance (3)   
   PubChem (1)   
   ChEBI (1)   
   PDB-CCD (1)   
Gene (6)   
   KEGG ORTHOLOGY (3)   
   KEGG GENES (3)   
All databases (15)   

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