KEGG   DRUG: D09883Help
Entry
D09883                      Drug                                   

Name
Dacomitinib (USAN/INN)
Formula
C24H25ClFN5O2
Exact mass
469.1681
Mol weight
469.939
Structure
Mol fileKCF fileDB searchJmolKegDraw
Target
EGFR tyrosine kinase inhibitor [HSA:1956] [KO:K04361];
ERBB2 tyrosine kinase (HER2) inhibitor [HSA:2064] [KO:K05083];
ERBB4 tyrosine kinase (HER4) inhibitor [HSA:2066] [KO:K05085]
  Pathway
hsa04012  ErbB signaling pathway
hsa04020  Calcium signaling pathway  
 
Other DBs
CAS: 
1110813-31-4
PubChem: 
PDB-CCD: 
LigandBox: 
KCF data Show

ATOM        33
            1   C8y C    23.2400  -23.8000
            2   C8y C    23.2400  -25.2000
            3   C8x C    24.4524  -25.9000
            4   C8y C    25.6649  -25.2000
            5   C8y C    25.6649  -23.8000
            6   C8x C    24.4524  -23.1000
            7   C8y C    26.8773  -25.9000
            8   N5x N    28.0897  -25.2000
            9   C8x C    28.0897  -23.8000
            10  N5x N    26.8773  -23.1000
            11  N1b N    22.0276  -25.9000
            12  C5a C    22.0276  -27.3000
            13  O2a O    22.0276  -23.1000
            14  C1a C    20.8321  -23.7904
            15  C2b C    20.8321  -27.9904
            16  O5a O    23.2568  -28.0097
            17  C2b C    19.6447  -27.3049
            18  C1b C    18.4535  -27.9929
            19  N1y N    17.2640  -27.3062
            20  C1x C    17.2638  -25.9002
            21  C1x C    16.0513  -25.2004
            22  C1x C    14.8390  -25.9005
            23  C1x C    14.8391  -27.3065
            24  C1x C    16.0516  -28.0063
            25  N1b N    26.8773  -27.3000
            26  C8y C    28.0918  -28.0012
            27  C8x C    28.0917  -29.3998
            28  C8x C    29.3042  -30.0999
            29  C8y C    30.5166  -29.3999
            30  C8y C    30.5166  -28.0012
            31  C8x C    29.3042  -27.3012
            32  X   Cl   31.7321  -27.2994
            33  X   F    31.7316  -30.1014
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   11  12 1
            14    1  13 1
            15   13  14 1
            16   12  15 1
            17   12  16 2
            18   15  17 2
            19   17  18 1
            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   19  24 1
            27    7  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   26  31 2
            35   30  32 1
            36   29  33 1

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