KEGG   DRUG: Filgotinib hydrochlorideHelp
Entry
D10872                      Drug                                   

Name
Filgotinib hydrochloride (USAN)
Formula
C21H23N5O3S. 3H2O. HCl
Exact mass
515.1605
Mol weight
516.0108
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, 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
     D10872  Filgotinib hydrochloride (USAN)
BRITE hierarchy
Other DBs
CAS: 1540859-07-1
PubChem: 319902672
ChEMBL: CHEMBL3301602
LinkDB All DBs
KCF data Show

ATOM        34
            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  X   Cl   22.3300  -21.6300
            32  O0  O    22.7500  -17.0100
            33  O0  O    22.7500  -17.0100
            34  O0  O    22.7500  -17.0100
BOND        34
            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
BRACKET     1    20.6500  -17.9200   20.6500  -15.8900
            1    23.4500  -15.8900   23.4500  -17.9200
            1  3
 ORIGINAL  1   32
 REPEAT    1   33  34

» Japanese version   » Back

DBGET integrated database retrieval system