KEGG   DRUG: Filgotinib maleateHelp
Entry
D11106                      Drug                                   

Name
Filgotinib maleate (JAN/USAN)
Formula
C21H23N5O3S. C4H4O4
Exact mass
541.1631
Mol weight
541.5762
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG02020  Janus kinase inhibitor
Remark
Chemical structure group: DG01991
Efficacy
Anti-inflammatory, Janus kinase (JAK) inhibitor
Comment
Treatment of inflammatory conditions and autoimmune diseases
Target
JAK1 [HSA:3716] [KO:K11217]
  Pathway
hsa04630  JAK-STAT signaling pathway
hsa04658  Th1 and Th2 cell differentiation
hsa04659  Th17 cell differentiation
Brite
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   JAK family
    JAK1
     D11106  Filgotinib maleate (JAN/USAN)
BRITE hierarchy
Other DBs
CAS: 1802998-75-9
PubChem: 376219030
LinkDB All DBs
KCF data Show

ATOM        38
            1   C8x C    13.9868  -12.3084
            2   C8x C    13.9868  -10.9097
            3   C8x C    15.1756  -10.2103
            4   C8y C    16.4344  -10.9097
            5   N4y N    16.4344  -12.3084
            6   C8y C    15.1756  -13.0077
            7   N5x N    17.7632  -10.4901
            8   C8y C    18.5325  -11.6090
            9   N5x N    17.7632  -12.7280
            10  N1b N    19.9311  -11.6090
            11  C5a C    20.6305  -12.7979
            12  C1y C    22.0291  -12.7979
            13  O5a O    19.9311  -13.9868
            14  C1x C    23.2880  -12.0985
            15  C1x C    23.2880  -13.4972
            16  C8y C    15.1756  -14.4064
            17  C8x C    16.3645  -15.1057
            18  C8x C    16.3645  -16.5044
            19  C8y C    15.1057  -17.2037
            20  C8x C    13.9168  -16.5044
            21  C8x C    13.9168  -15.1057
            22  C1b C    15.1057  -18.6024
            23  N1y N    16.2946  -19.3017
            24  C1x C    16.2946  -20.7004
            25  C1x C    17.5534  -21.3997
            26  S2x S    18.7423  -20.7004
            27  C1x C    18.7423  -19.3017
            28  C1x C    17.4835  -18.6024
            29  O3c O    18.7423  -22.0991
            30  O3c O    19.9311  -20.0011
            31  C2b C    23.5900  -15.5400
            32  C2b C    24.9900  -15.5400
            33  C6a C    22.8900  -16.7524
            34  C6a C    25.6900  -16.7524
            35  O6a O    27.0898  -16.7524
            36  O6a O    24.9996  -17.9479
            37  O6a O    21.4902  -16.7524
            38  O6a O    23.5804  -17.9479
BOND        41
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   14  15 1
            17   12  15 1
            18    6  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   16  21 1
            25   19  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   23  28 1
            33   26  29 2
            34   26  30 2
            35   31  32 2
            36   31  33 1
            37   32  34 1
            38   34  35 2
            39   34  36 1
            40   33  37 1
            41   33  38 2

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