KEGG   DRUG: Brepocitinib tosylate
Entry
D11538                      Drug                                   
Name
Brepocitinib tosylate (USAN)
Formula
C18H21F2N7O. C7H8O3S
Exact mass
561.1970
Mol weight
561.61
Structure
Class
Anti-inflammatory
 DG01985  Disease modifying anti-rheumatic drug (DMARD)
  DG02020  JAK inhibitor
Remark
Chemical structure group: DG03044
Efficacy
Anti-inflammatory, Tyrosine kinase inhibitor
Comment
Treatment of immunological disorders
Target
JAK1 [HSA:3716] [KO:K11217]
TYK2 [HSA:7297] [KO:K11219]
  Pathway
hsa04630  JAK-STAT signaling pathway
hsa04658  Th1 and Th2 cell differentiation
hsa04659  Th17 cell differentiation
Interaction
Brite
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01985  Disease modifying anti-rheumatic drug (DMARD)
   DG02020  JAK inhibitor
    DG03044  Brepocitinib
     D11538  Brepocitinib tosylate
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   JAK family
    JAK1
     D11538  Brepocitinib tosylate (USAN)
    TYK2
     D11538  Brepocitinib tosylate (USAN)
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01985  Disease modifying anti-rheumatic drug (DMARD)
   DG02020  JAK inhibitor
    DG03044  Brepocitinib
Other DBs
CAS: 2140301-96-6
PubChem: 384585514
LinkDB
KCF data

ATOM        39
            1   C8y C    15.3370  -16.6676
            2   N5x N    15.3370  -18.0683
            3   C8x C    16.5276  -18.8386
            4   C8x C    17.7881  -18.0683
            5   C8y C    17.7881  -16.6676
            6   N5x N    16.5276  -15.9673
            7   N1y N    18.9787  -15.9673
            8   C1x C    20.2392  -16.6676
            9   C1y C    21.4998  -15.9673
            10  N1y N    21.4998  -14.5667
            11  C1y C    20.3093  -13.8663
            12  C1x C    18.9787  -14.5667
            13  C5a C    22.6904  -13.8663
            14  C1y C    23.8809  -14.5667
            15  O5a O    22.6904  -12.4657
            16  C1x C    24.5812  -15.8272
            17  C1z C    25.2815  -14.5667
            18  X   F    26.5421  -13.8663
            19  X   F    24.9314  -13.1660
            20  N1b N    14.0764  -15.9673
            21  C8y C    12.8859  -16.6676
            22  C8x C    11.5553  -16.3175
            23  N5x N    10.7849  -17.4380
            24  N4y N    11.6253  -18.5585
            25  C8x C    12.9559  -18.0683
            26  C1a C    11.2051  -19.8891
            27  C1x C    19.6090  -14.9868
            28  C1x C    20.0992  -15.9673
            29  C8x C    27.9300  -16.3800
            30  C8x C    27.9300  -17.7800
            31  C8y C    29.1424  -18.4800
            32  C8x C    30.3549  -17.7800
            33  C8x C    30.3549  -16.3800
            34  C8y C    29.1424  -15.6800
            35  S4a S    29.1424  -14.2802
            36  C1a C    29.1424  -19.8798
            37  O1d O    27.7424  -14.2802
            38  O1d O    30.5424  -14.2802
            39  O1d O    29.1424  -12.8802
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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   14  13 1 #Up
            16   13  15 2
            17   16  17 1
            18   17  14 1
            19   14  16 1
            20   17  18 1
            21   17  19 1
            22    1  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 1
            28   21  25 2
            29   24  26 1
            30   11  27 1
            31    9  28 1
            32   28  27 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   29  34 1
            39   34  35 1
            40   31  36 1
            41   35  37 2
            42   35  38 2
            43   35  39 1

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