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KEGG   DRUG: Upadacitinib hydrate
Entry
D11048                      Drug                                   
Name
Upadacitinib hydrate (JAN);
Upadacitinib hemihydrate;
Rinvoq (TN)
Product
RINVOQ (AbbVie)
Formula
(C17H19F3N6O)2. H2O
Exact mass
778.3251
Mol weight
778.75
Structure
Class
Anti-inflammatory
 DG01985  Disease modifying anti-rheumatic drug (DMARD)
  DG02020  JAK inhibitor
Dermatological agent
 DG03243  Atopic dermatitis agent
Metabolizing enzyme substrate
 DG01644  CYP2D6 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Therapeutic category: 3999
ATC code: L04AF03
Chemical structure group: DG02829
Product (DG02829): D11048<JP/US>
Efficacy
Antirheumatic, Janus kinase (JAK) inhibitor
  Disease
Rheumatoid arthritis [DS:H00630]
Psoriatic arthritis [DS:H01507]
Atopic dermatitis [DS:H01358]
Ulcerative colitis [DS:H01466]
Ankylosing spondylitis [DS:H01674]
Target
JAK1 [HSA:3716] [KO:K11217]
  Pathway
hsa04630  JAK-STAT signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AF Janus-associated kinase (JAK) inhibitors
     L04AF03 Upadacitinib
      D11048  Upadacitinib hydrate (JAN) <JP/US>
USP drug classification [BR:br08302]
 Immunological Agents
  Immunological Agents, Other
   JAK Inhibitors
    Upadacitinib
     D11048  Upadacitinib hydrate (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   399  Miscellaneous
    3999  Others
     D11048  Upadacitinib hydrate (JAN)
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01985  Disease modifying anti-rheumatic drug (DMARD)
   DG02020  JAK inhibitor
    DG02829  Upadacitinib
     D11048  Upadacitinib hydrate
 Dermatological agent
  DG03243  Atopic dermatitis agent
   D11048  Upadacitinib hydrate
 Metabolizing enzyme substrate
  DG01644  CYP2D6 substrate
   DG02829  Upadacitinib
    D11048  Upadacitinib hydrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG02829  Upadacitinib
     D11048  Upadacitinib hydrate
Drug classes [BR:br08332]
 Immunological agent
  DG02020  JAK inhibitor
   D11048  Upadacitinib hydrate
 Antirheumatic agent
  DG01985  Disease modifying anti-rheumatic drug (DMARD)
   D11048  Upadacitinib hydrate
 Dermatological agent
  DG03243  Atopic dermatitis agent
   D11048  Upadacitinib hydrate
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   JAK family
    JAK1
     D11048  Upadacitinib hydrate (JAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D11048
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D11048
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D11048
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D11048
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D11048
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01985  Disease modifying anti-rheumatic drug (DMARD)
   DG02020  JAK inhibitor
    DG02829  Upadacitinib
 Metabolizing enzyme substrate
  DG01644  CYP2D6 substrate
   DG02829  Upadacitinib
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG02829  Upadacitinib
Other DBs
PubChem: 363669761
KCF data

ATOM        55
            1   C8y C    17.0421  -19.4967
            2   C8x C    17.0421  -20.8292
            3   N5x N    18.2344  -21.5306
            4   C8y C    19.4266  -20.8292
            5   C8y C    19.4266  -19.4967
            6   N4y N    18.2344  -18.7954
            7   N4x N    20.7591  -21.3202
            8   C8x C    21.6007  -20.1279
            9   C8x C    20.7591  -19.0058
            10  C8y C    17.9538  -17.3928
            11  C8x C    16.5512  -17.2525
            12  N5x N    15.9901  -18.5149
            13  C1y C    18.8655  -16.3408
            14  C1y C    20.3383  -16.3408
            15  C1x C    20.6890  -14.9381
            16  N1y N    19.5669  -14.1667
            17  C1x C    18.4448  -15.0083
            18  C1b C    21.1799  -17.4629
            19  C1a C    22.5825  -17.2525
            20  C5a C    19.5669  -12.7640
            21  O5a O    20.7591  -12.0627
            22  N1b N    18.3045  -12.0627
            23  C1b C    17.1122  -12.7640
            24  C1d C    15.9200  -12.0627
            25  X   F    14.7277  -11.3614
            26  X   F    16.6213  -10.8705
            27  X   F    15.2187  -13.2550
            28  O0  O    27.9300  -20.3700
            29  C8y C    17.0421  -19.4967
            30  C8x C    17.0421  -20.8292
            31  N5x N    18.2344  -21.5306
            32  C8y C    19.4266  -20.8292
            33  C8y C    19.4266  -19.4967
            34  N4y N    18.2344  -18.7954
            35  C8y C    17.9538  -17.3928
            36  C8x C    16.5512  -17.2525
            37  N5x N    15.9901  -18.5149
            38  C1y C    18.8655  -16.3408
            39  C1y C    20.3383  -16.3408
            40  C1x C    20.6890  -14.9381
            41  N1y N    19.5669  -14.1667
            42  C1x C    18.4448  -15.0083
            43  C5a C    19.5669  -12.7640
            44  O5a O    20.7591  -12.0627
            45  N1b N    18.3045  -12.0627
            46  C1b C    17.1122  -12.7640
            47  C1d C    15.9200  -12.0627
            48  X   F    14.7277  -11.3614
            49  X   F    16.6213  -10.8705
            50  X   F    15.2187  -13.2550
            51  C1b C    21.1799  -17.4629
            52  C1a C    22.5825  -17.2525
            53  C8x C    20.7591  -19.0058
            54  C8x C    21.6007  -20.1279
            55  N4x N    20.7591  -21.3202
BOND        60
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 1
            12   10  11 2
            13   11  12 1
            14    1  12 2
            15   13  10 1 #Up
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   13  17 1
            21   14  18 1 #Up
            22   18  19 1
            23   16  20 1
            24   20  21 2
            25   20  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   24  26 1
            30   24  27 1
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   29  34 1
            37   32  55 1
            38   55  54 1
            39   54  53 2
            40   33  53 1
            41   34  35 1
            42   35  36 2
            43   36  37 1
            44   29  37 2
            45   38  35 1 #Up
            46   38  39 1
            47   39  40 1
            48   40  41 1
            49   41  42 1
            50   38  42 1
            51   39  51 1 #Up
            52   51  52 1
            53   41  43 1
            54   43  44 2
            55   43  45 1
            56   45  46 1
            57   46  47 1
            58   47  48 1
            59   47  49 1
            60   47  50 1
BRACKET     1    13.8600  -22.7500   13.8600  -10.1500
            1    24.4300  -10.1500   24.4300  -22.7500
            1  2
 ORIGINAL  1    1   2   3   4   5   6  10  11  12  13  14  15  16  17  20  21
            1   22  23  24  25  26  27  18  19   9   8   7
 REPEAT    1   29  30  31  32  33  34  35  36  37  38  39  40  41  42  43  44
            1   45  46  47  48  49  50  51  52  53  54  55

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