KEGG   DRUG: Upadacitinib hydrateHelp
Entry
D11048                      Drug                                   

Name
Upadacitinib hydrate (JAN);
Upadacitinib hemihydrate;
Rinvoq (TN)
Product
Formula
(C17H19F3N6O)2. H2O
Exact mass
778.3251
Mol weight
778.7504
Structure
Mol fileKCF fileDB search
Remark
Chemical structure group: DG02829
Product (DG02829): D11048<US>
Efficacy
Antirheumatic, Janus kinase (JAK) inhibitor
  Disease
Rheumatoid arthritis [DS:H00630]
Target
JAK1 [HSA:3716] [KO:K11217]
  Pathway
hsa04630  JAK-STAT signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
Interaction
Drug interaction
Brite
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   JAK family
    JAK1
     D11048  Upadacitinib hydrate (JAN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D11048
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D11048
BRITE hierarchy
Other DBs
PubChem: 363669761
LinkDB All DBs
KCF data Show

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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