KEGG   DRUG: Filgotinib
Entry
D10871                      Drug                                   
Name
Filgotinib (USAN/INN)
Formula
C21H23N5O3S
Exact mass
425.1522
Mol weight
425.51
Structure
Simcomp
Class
Anti-inflammatory
 DG01985  Disease modifying anti-rheumatic drug (DMARD)
  DG02020  JAK inhibitor
Metabolizing enzyme substrate
 DG02970  CES substrate
  DG03241  CES1 substrate
  DG03192  CES2 substrate
Remark
ATC code: L04AF04
Chemical structure group: DG01991
Product (DG01991): D11106<JP>
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
Metabolism
Enzyme: CES1 [HSA:1066], CES2 [HSA:8824]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AF Janus-associated kinase (JAK) inhibitors
     L04AF04 Filgotinib
      D10871  Filgotinib (USAN/INN)
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01985  Disease modifying anti-rheumatic drug (DMARD)
   DG02020  JAK inhibitor
    DG01991  Filgotinib
     D10871  Filgotinib
 Metabolizing enzyme substrate
  DG02970  CES substrate
   DG03241  CES1 substrate
    DG01991  Filgotinib
     D10871  Filgotinib
   DG03192  CES2 substrate
    DG01991  Filgotinib
     D10871  Filgotinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   JAK family
    JAK1
     D10871  Filgotinib (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10871
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01985  Disease modifying anti-rheumatic drug (DMARD)
   DG02020  JAK inhibitor
    DG01991  Filgotinib
 Metabolizing enzyme substrate
  DG02970  CES substrate
   DG03241  CES1 substrate
    DG01991  Filgotinib
   DG03192  CES2 substrate
    DG01991  Filgotinib
Other DBs
CAS: 1206161-97-8
PubChem: 319902671
PDB-CCD: 2HB[PDBj]
LinkDB
KCF data

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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