KEGG   DRUG: Upadacitinib tartrateHelp
Entry
D10995                      Drug                                   

Name
Upadacitinib tartrate (USAN)
Formula
C17H19F3N6O. C4H6O6. 4H2O
Exact mass
602.2159
Mol weight
602.5155
Structure
Mol fileKCF fileDB search
Remark
Chemical structure group: DG02829
Product (DG02829): D11048<US>
Efficacy
Antirheumatic, Janus kinase (JAK) inhibitor
Comment
Treatment of rheumatoid arthritis and Crohn's disease
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
     D10995  Upadacitinib tartrate (USAN)
BRITE hierarchy
Other DBs
CAS: 1607431-21-9
PubChem: 342581835
LinkDB All DBs
KCF data Show

ATOM        41
            1   C8y C    12.0864  -19.4258
            2   C8x C    12.0864  -20.8228
            3   N5x N    13.2963  -21.5214
            4   C8y C    14.5062  -20.8228
            5   C8y C    14.5062  -19.4258
            6   N4y N    13.2963  -18.7272
            7   N4x N    15.8350  -21.2545
            8   C8x C    16.6562  -20.1243
            9   C8x C    15.8350  -18.9941
            10  C8y C    13.0059  -17.3607
            11  C8x C    11.6164  -17.2146
            12  N5x N    11.0482  -18.4909
            13  C1y C    13.9549  -16.3142
            14  C1y C    15.3695  -16.2763
            15  C1x C    15.7706  -14.9193
            16  N1y N    14.6038  -14.1184
            17  C1x C    13.4817  -14.9806
            18  C1b C    16.2409  -17.4103
            19  C1a C    17.6212  -17.2274
            20  C5a C    14.6038  -12.7213
            21  O5a O    15.8124  -12.0236
            22  N1b N    13.3912  -12.0212
            23  C1b C    12.1983  -12.7102
            24  C1d C    11.0133  -12.0261
            25  X   F     9.8035  -11.3275
            26  X   F    11.7119  -10.8162
            27  X   F    10.3148  -13.2361
            28  O6a O    21.4206  -14.7008
            29  C6a C    22.6331  -14.0007
            30  C1c C    23.8456  -14.7008
            31  C1c C    25.0582  -14.0007
            32  C6a C    26.2706  -14.7008
            33  O6a O    27.4832  -14.0007
            34  O6a O    22.6331  -12.6009
            35  O6a O    26.2706  -16.1007
            36  O1a O    25.0582  -12.6007
            37  O1a O    23.8456  -16.1006
            38  O0  O    24.9900  -19.6700
            39  O0  O    24.9900  -19.6700
            40  O0  O    24.9900  -19.6700
            41  O0  O    24.9900  -19.6700
BOND        39
            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   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   29  34 2
            37   32  35 2
            38   31  36 1 #Up
            39   30  37 1 #Up
BRACKET     1    22.4700  -20.6500   22.4700  -18.6200
            1    26.3200  -18.6200   26.3200  -20.6500
            1  4
 ORIGINAL  1   38
 REPEAT    1   39  40  41

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