KEGG   DRUG: FilgotinibHelp
Entry
D10871                      Drug                                   

Name
Filgotinib (USAN/INN)
Formula
C21H23N5O3S
Exact mass
425.1522
Mol weight
425.504
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
     D10871  Filgotinib (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 1206161-97-8
PubChem: 319902671
ChEMBL: CHEMBL3301607
PDB-CCD: 2HB[PDBj]
LinkDB All DBs
KCF data Show

ATOM        30
            1   C8x C     9.1000   -7.2800
            2   C8x C     9.1000   -5.8800
            3   C8x C    10.2900   -5.1800
            4   C8y C    11.5500   -5.8800
            5   N4y N    11.5500   -7.2800
            6   C8y C    10.2900   -7.9800
            7   N5x N    12.8800   -5.4600
            8   C8y C    13.6500   -6.5800
            9   N5x N    12.8800   -7.7000
            10  N1b N    15.0500   -6.5800
            11  C5a C    15.7500   -7.7700
            12  C1y C    17.1500   -7.7700
            13  O5a O    15.0500   -8.9600
            14  C1x C    18.4100   -7.0700
            15  C1x C    18.4100   -8.4700
            16  C8y C    10.2900   -9.3800
            17  C8x C    11.4800  -10.0800
            18  C8x C    11.4800  -11.4800
            19  C8y C    10.2200  -12.1800
            20  C8x C     9.0300  -11.4800
            21  C8x C     9.0300  -10.0800
            22  C1b C    10.2200  -13.5800
            23  N1y N    11.4353  -14.2751
            24  C1x C    11.4411  -15.6797
            25  C1x C    12.6564  -16.3747
            26  S2x S    13.8659  -15.6697
            27  C1x C    13.8601  -14.2651
            28  C1x C    12.6448  -13.5701
            29  O3c O    13.8659  -17.0697
            30  O3c O    15.0783  -14.9697
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

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