| Entry |
|
|---|
| Name |
Upadacitinib tartrate (USAN) |
|---|
| Formula |
C17H19F3N6O. C4H6O6. 4H2O
|
|---|
| Exact mass |
602.2159
|
|---|
| Mol weight |
602.52
|
|---|
| Structure |
|
|---|
| 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
|
|---|
| Remark |
| Product (DG02829): | D11048<JP/US> |
|
|---|
| Efficacy |
Antirheumatic, Janus kinase (JAK) inhibitor |
|---|
| Comment |
Treatment of rheumatoid arthritis and Crohn's disease
|
|---|
| Target |
|
|---|
| 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
D10995 Upadacitinib tartrate (USAN)
Drug groups [BR:br08330]
Anti-inflammatory
DG01985 Disease modifying anti-rheumatic drug (DMARD)
DG02020 JAK inhibitor
DG02829 Upadacitinib
D10995 Upadacitinib tartrate
Metabolizing enzyme substrate
DG01644 CYP2D6 substrate
DG02829 Upadacitinib
D10995 Upadacitinib tartrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG02829 Upadacitinib
D10995 Upadacitinib tartrate
Target-based classification of drugs [BR:br08310]
Protein kinases
Non-receptor tyrosine kinases
JAK family
JAK1
D10995 Upadacitinib tartrate (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D10995
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 |
|
|---|
| LinkDB |
|
|---|
| KCF data |
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
|
|---|
