KEGG   DRUG: Pralsetinib hydrate
Entry
D12354                      Drug                                   
Name
Pralsetinib hydrate (JAN)
Formula
C27H32FN9O2. H2O
Exact mass
551.2769
Mol weight
551.6158
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
Remark
ATC code: L01EX23
Chemical structure group: DG03223
Product (DG03223): D11712<US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
Target
RET* [HSA_VAR:5979v1] [HSA:5979] [KO:K05126]
  Pathway
hsa05200  Pathways in cancer
hsa05230  Central carbon metabolism in cancer
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EX Other protein kinase inhibitors
     L01EX23 Pralsetinib
      D12354  Pralsetinib hydrate (JAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03223  Pralsetinib
    D12354  Pralsetinib hydrate
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   RET family
    RET* [HSA_VAR:5979v1]
     D12354  Pralsetinib hydrate (JAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG03223  Pralsetinib
Other DBs
CAS: 2548068-68-2
LinkDB
KCF data

ATOM        40
            1   C8y C    25.8960  -15.6352
            2   N5x N    25.8960  -14.2392
            3   C8x C    24.7094  -13.5412
            4   C8y C    23.4530  -14.2392
            5   C8x C    23.4530  -15.6352
            6   C8x C    24.7094  -16.3332
            7   N4y N    27.0826  -16.3332
            8   C8x C    27.0826  -17.7292
            9   C8y C    28.3390  -18.2178
            10  C8x C    29.2464  -17.1010
            11  N5x N    28.4088  -15.9842
            12  X   F    28.7578  -19.5440
            13  C1c C    22.2664  -13.5412
            14  N1b N    21.0798  -14.2392
            15  C1a C    22.2664  -12.0754
            16  C5a C    19.8932  -13.5412
            17  C1z C    18.7066  -14.2392
            18  O5a O    19.8932  -12.0754
            19  C1x C    17.5200  -13.5412
            20  C1x C    16.2636  -14.2392
            21  C1y C    16.2636  -15.6352
            22  C1x C    17.4502  -16.3332
            23  C1x C    18.7066  -15.6352
            24  O2a O    18.7066  -12.7734
            25  C1a C    17.5200  -12.0754
            26  C8y C    15.0770  -16.3332
            27  N5x N    13.8206  -15.6352
            28  C8y C    12.5642  -16.3332
            29  C8x C    12.5642  -17.7292
            30  C8y C    13.7508  -18.4272
            31  N5x N    15.0770  -17.7292
            32  C1a C    13.7508  -19.8232
            33  N1b N    11.3776  -15.6352
            34  C8y C    10.1910  -16.3332
            35  N5x N     8.8648  -15.9144
            36  N4x N     8.0272  -17.0312
            37  C8y C     8.8648  -18.1480
            38  C8x C    10.1910  -17.7292
            39  C1a C     8.4460  -19.4044
            40  O0  O    21.8400  -19.8100
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13    9  12 1
            14    4  13 1
            15   13  14 1
            16   13  15 1 #Up
            17   14  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   17  23 1
            26   17  24 1 #Down
            27   24  25 1
            28   21  26 1 #Down
            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   30  32 1
            36   28  33 1
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 1
            41   37  38 2
            42   34  38 1
            43   37  39 1

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