KEGG   DRUG: Zeteletinib adipate
Entry
D12331                      Drug                                   
Name
Zeteletinib adipate (USAN)
Formula
(C25H23F3N4O4)2. C6H10O4
Exact mass
1146.3922
Mol weight
1147.08
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
Remark
Chemical structure group: DG03221
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
Comment
Treatment of cancer
Target
RET [HSA:5979] [KO:K05126]
  Pathway
hsa05200  Pathways in cancer
Interaction
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03221  Zeteletinib
    D12331  Zeteletinib adipate
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   RET family
    RET
     D12331  Zeteletinib adipate (USAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03221  Zeteletinib
Other DBs
CAS: 2375837-06-0
PubChem: 497620744
LinkDB
KCF data

ATOM        82
            1   C8y C    10.0789  -14.4192
            2   C8y C    10.0789  -15.8188
            3   C8x C    11.2686  -16.5186
            4   C8y C    12.4583  -15.8188
            5   C8y C    12.4583  -14.4192
            6   C8x C    11.2686  -13.7194
            7   C8x C    13.7179  -16.5186
            8   C8y C    14.9076  -15.8188
            9   C8x C    14.9076  -14.4192
            10  N5x N    13.7179  -13.7194
            11  O2a O     8.8192  -13.7194
            12  C1a C     7.6295  -14.4192
            13  O2a O     8.8192  -16.5186
            14  C1a C     7.6295  -15.8188
            15  C8y C    16.0973  -16.5186
            16  C8x C    16.0973  -17.9183
            17  C8x C    17.3570  -18.6881
            18  C8y C    18.5467  -17.9183
            19  C8x C    18.5467  -16.5186
            20  N5x N    17.3570  -15.8188
            21  C1b C    19.8063  -18.6181
            22  C5a C    20.9960  -17.9883
            23  N1b N    22.1857  -18.6181
            24  O5a O    20.9960  -16.5186
            25  C8y C    23.3754  -17.9883
            26  C8x C    24.7050  -18.3382
            27  C8y C    25.4748  -17.1485
            28  N5x N    24.6350  -16.0988
            29  O2x O    23.3054  -16.5886
            30  C1d C    26.8745  -17.1485
            31  C1d C    28.2741  -17.1485
            32  C1a C    26.8745  -15.7489
            33  C1a C    26.8745  -18.5481
            34  X   F    29.6737  -17.1485
            35  X   F    28.2741  -15.7489
            36  X   F    28.2741  -18.5481
            37  C1b C    38.8482  -16.7756
            38  C1b C    40.0469  -17.4808
            39  C1b C    37.5790  -17.4808
            40  C6a C    41.3162  -16.7756
            41  C1b C    36.3803  -16.7756
            42  O6a O    42.5148  -17.4808
            43  O6a O    41.3167  -15.5064
            44  C6a C    35.1111  -17.4808
            45  O6a O    33.9124  -16.7756
            46  O6a O    35.1111  -18.8910
            47  C8y C    10.0789  -14.4192
            48  C8y C    10.0789  -15.8188
            49  C8x C    11.2686  -16.5186
            50  C8y C    12.4583  -15.8188
            51  C8y C    12.4583  -14.4192
            52  C8x C    11.2686  -13.7194
            53  N5x N    13.7179  -13.7194
            54  C8x C    14.9076  -14.4192
            55  C8y C    14.9076  -15.8188
            56  C8x C    13.7179  -16.5186
            57  C8y C    16.0973  -16.5186
            58  C8x C    16.0973  -17.9183
            59  C8x C    17.3570  -18.6881
            60  C8y C    18.5467  -17.9183
            61  C8x C    18.5467  -16.5186
            62  N5x N    17.3570  -15.8188
            63  C1b C    19.8063  -18.6181
            64  C5a C    20.9960  -17.9883
            65  N1b N    22.1857  -18.6181
            66  C8y C    23.3754  -17.9883
            67  C8x C    24.7050  -18.3382
            68  C8y C    25.4748  -17.1485
            69  N5x N    24.6350  -16.0988
            70  O2x O    23.3054  -16.5886
            71  C1d C    26.8745  -17.1485
            72  C1d C    28.2741  -17.1485
            73  X   F    29.6737  -17.1485
            74  X   F    28.2741  -15.7489
            75  X   F    28.2741  -18.5481
            76  C1a C    26.8745  -15.7489
            77  C1a C    26.8745  -18.5481
            78  O5a O    20.9960  -16.5186
            79  O2a O     8.8192  -16.5186
            80  C1a C     7.6295  -15.8188
            81  O2a O     8.8192  -13.7194
            82  C1a C     7.6295  -14.4192
BOND        87
            1    37  38 1
            2    37  39 1
            3    38  40 1
            4    39  41 1
            5    40  42 1
            6    40  43 2
            7    41  44 1
            8    44  45 1
            9    44  46 2
            10    1   2 2
            11    2   3 1
            12    3   4 2
            13    4   5 1
            14    5   6 2
            15    1   6 1
            16    4   7 1
            17    7   8 2
            18    8   9 1
            19    9  10 2
            20    5  10 1
            21    1  11 1
            22   11  12 1
            23    2  13 1
            24   13  14 1
            25    8  15 1
            26   15  16 2
            27   16  17 1
            28   17  18 2
            29   18  19 1
            30   19  20 2
            31   15  20 1
            32   18  21 1
            33   21  22 1
            34   22  23 1
            35   22  24 2
            36   23  25 1
            37   25  26 2
            38   26  27 1
            39   27  28 2
            40   28  29 1
            41   25  29 1
            42   27  30 1
            43   30  31 1
            44   30  32 1
            45   30  33 1
            46   31  34 1
            47   31  35 1
            48   31  36 1
            49   47  48 2
            50   48  49 1
            51   49  50 2
            52   50  51 1
            53   51  52 2
            54   47  52 1
            55   50  56 1
            56   56  55 2
            57   55  54 1
            58   54  53 2
            59   51  53 1
            60   47  81 1
            61   81  82 1
            62   48  79 1
            63   79  80 1
            64   55  57 1
            65   57  58 2
            66   58  59 1
            67   59  60 2
            68   60  61 1
            69   61  62 2
            70   57  62 1
            71   60  63 1
            72   63  64 1
            73   64  65 1
            74   64  78 2
            75   65  66 1
            76   66  67 2
            77   67  68 1
            78   68  69 2
            79   69  70 1
            80   66  70 1
            81   68  71 1
            82   71  72 1
            83   71  76 1
            84   71  77 1
            85   72  73 1
            86   72  74 1
            87   72  75 1
BRACKET     1     5.3200  -20.9300    5.3200  -12.6700
            1    30.5200  -12.6700   30.5200  -20.9300
            1  2
 ORIGINAL  1    1   2   3   4   5   6  10   9   8   7  15  16  17  18  19  20
            1   21  22  23  25  26  27  28  29  30  31  34  35  36  32  33  24
            1   13  14  11  12
 REPEAT    1   47  48  49  50  51  52  53  54  55  56  57  58  59  60  61  62
            1   63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78
            1   79  80  81  82

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