KEGG   DRUG: Fedratinib
Entry
D10630                      Drug                                   

Name
Fedratinib (USAN/INN)
Formula
C27H36N6O3S
Exact mass
524.257
Mol weight
524.6781
Structure
Simcomp
Class
Antineoplastic
 DG02022  Non-receptor tyrosine kinase inhibitor
Other
 DG02020  Janus kinase inhibitor
Remark
ATC code: L01EJ02
Chemical structure group: DG02968
Product (DG02968): D11296<US>
Efficacy
Antineoplastic, Janus kinase (JAK) inhibitor
Target
JAK2 [HSA:3717] [KO:K04447]
  Pathway
hsa04630  JAK-STAT signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576], CYP2C19 [HSA:1557], FMO3 [HSA:2328]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EJ Janus-associated kinase (JAK) inhibitors
     L01EJ02 Fedratinib
      D10630  Fedratinib (USAN/INN)
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Fedratinib
    D10630  Fedratinib (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   JAK family
    JAK2
     D10630  Fedratinib (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10630
Other DBs
CAS: 936091-26-8
PubChem: 254741591
ChEMBL: CHEMBL1287853
PDB-CCD: 2TA[PDBj]
LinkDB
KCF data

ATOM        37
            1   C8y C    13.1882  -18.5864
            2   C8x C    13.1882  -19.9592
            3   C8x C    14.3769  -20.6455
            4   C8x C    15.5659  -19.9592
            5   C8y C    15.5659  -18.5864
            6   C8x C    14.3769  -17.9000
            7   N1b N    16.7547  -17.9000
            8   S4a S    11.9993  -17.9000
            9   N1b N    10.8105  -17.2136
            10  O3c O    11.3130  -19.0888
            11  O3c O    12.6857  -16.7111
            12  C8y C    16.7547  -16.5273
            13  N5x N    17.9455  -15.8397
            14  C8y C    17.9455  -14.4669
            15  N5x N    16.7566  -13.7806
            16  C8x C    15.5659  -14.4681
            17  C8y C    15.5659  -15.8408
            18  C1a C    14.3769  -16.5273
            19  N1b N    19.1344  -13.7806
            20  C8y C    20.3232  -14.4669
            21  C8x C    20.3232  -15.8408
            22  C8x C    21.5121  -16.5273
            23  C8y C    22.7010  -15.8408
            24  C8x C    22.7010  -14.4669
            25  C8x C    21.5121  -13.7806
            26  O2a O    23.8897  -16.5273
            27  C1b C    25.0786  -15.8408
            28  C1b C    25.0786  -14.4681
            29  C1d C     9.6217  -16.4573
            30  C1a C    10.2375  -15.4084
            31  C1a C     8.5027  -15.7708
            32  C1a C     8.9217  -17.6697
            33  N1y N    26.2911  -13.7681
            34  C1x C    27.6024  -14.3517
            35  C1x C    28.5627  -13.2849
            36  C1x C    27.8448  -12.0419
            37  C1x C    26.4409  -12.3406
BOND        40
            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     5   7 1
            8     1   8 1
            9     8   9 1
            10    8  10 2
            11    8  11 2
            12    7  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   17  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31    9  29 1
            32   29  30 1
            33   29  31 1
            34   29  32 1
            35   28  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   33  37 1

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