KEGG   DRUG: Upadacitinib
Entry
D10994                      Drug                                   

Name
Upadacitinib (USAN/INN)
Formula
C17H19F3N6O
Exact mass
380.1572
Mol weight
380.3676
Structure
Remark
ATC code: L04AA44
Chemical structure group: DG02829
Product (DG02829): D11048<JP/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
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AA Selective immunosuppressants
     L04AA44 Upadacitinib
      D10994  Upadacitinib (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   JAK family
    JAK1
     D10994  Upadacitinib (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10994
Other DBs
CAS: 1310726-60-3
PubChem: 342581834
ChEMBL: CHEMBL3622821
LinkDB
KCF data

ATOM        27
            1   C8y C    11.3400  -16.4500
            2   C8x C    11.3400  -17.8500
            3   N5x N    12.5524  -18.5500
            4   C8y C    13.7649  -17.8500
            5   C8y C    13.7649  -16.4500
            6   N4y N    12.5524  -15.7500
            7   N4x N    15.0964  -18.2826
            8   C8x C    15.9193  -17.1500
            9   C8x C    15.0964  -16.0174
            10  C8y C    12.2614  -14.3806
            11  C8x C    10.8690  -14.2342
            12  N5x N    10.2996  -15.5132
            13  C1y C    13.2124  -13.3320
            14  C1y C    14.6300  -13.2940
            15  C1x C    15.0319  -11.9341
            16  N1y N    13.8627  -11.1316
            17  C1x C    12.7382  -11.9956
            18  C1b C    15.5032  -14.4303
            19  C1a C    16.8864  -14.2471
            20  C5a C    13.8627   -9.7316
            21  O5a O    15.0738   -9.0324
            22  N1b N    12.6475   -9.0300
            23  C1b C    11.4521   -9.7204
            24  C1d C    10.2647   -9.0349
            25  X   F     9.0523   -8.3349
            26  X   F    10.9647   -7.8225
            27  X   F     9.5647  -10.2474
BOND        30
            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

» Japanese version   » Back

DBGET integrated database retrieval system