| Entry |
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| Name |
Upadacitinib (USAN/INN) |
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| Product |
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| Formula |
C17H19F3N6O
|
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| Exact mass |
380.1572
|
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| Mol weight |
380.3676
|
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| Structure |
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| Class |
Anti-inflammatory
DG01985 Disease modifying anti-rheumatic drug (DMARD)
DG02020 JAK inhibitor
Metabolizing enzyme substrate
DG01644 CYP2D6 substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
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| Remark |
| Product (DG02829): | D10994<US> D11048<JP> |
|
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| Efficacy |
Antirheumatic, Janus kinase (JAK) inhibitor |
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| Comment |
Treatment of rheumatoid arthritis and Crohn's disease
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| Target |
|
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| Pathway |
|
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| Metabolism |
Enzyme: CYP3A4 [HSA: 1576]; CYP2D6 [HSA: 1565]
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| Interaction |
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| 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
D10994 Upadacitinib (USAN/INN) <US>
Drug groups [BR:br08330]
Anti-inflammatory
DG01985 Disease modifying anti-rheumatic drug (DMARD)
DG02020 JAK inhibitor
DG02829 Upadacitinib
D10994 Upadacitinib
Metabolizing enzyme substrate
DG01644 CYP2D6 substrate
DG02829 Upadacitinib
D10994 Upadacitinib
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG02829 Upadacitinib
D10994 Upadacitinib
Drug classes [BR:br08332]
Immunological agent
DG02020 JAK inhibitor
D10994 Upadacitinib
Antirheumatic agent
DG01985 Disease modifying anti-rheumatic drug (DMARD)
D10994 Upadacitinib
Target-based classification of drugs [BR:br08310]
Protein kinases
Non-receptor tyrosine kinases
JAK family
JAK1
D10994 Upadacitinib (USAN/INN) <US>
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D10994
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
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| Other DBs |
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| LinkDB |
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| 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
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