| Entry |
|
|---|
| Name |
Brepocitinib (USAN) |
|---|
| Formula |
C18H21F2N7O
|
|---|
| Exact mass |
389.1776
|
|---|
| Mol weight |
389.40
|
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| Structure |
|
|---|
| Class |
Anti-inflammatory
DG01985 Disease modifying anti-rheumatic drug (DMARD)
DG02020 JAK inhibitor
Metabolizing enzyme substrate
DG01891 CYP1A1 substrate
DG01892 CYP1A2 substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
|
|---|
| Remark |
| Product (DG03044): | D11538<US> |
|
|---|
| Efficacy |
Anti-inflammatory, Tyrosine kinase inhibitor |
|---|
| Comment |
Treatment of immunological disorders
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04658 | Th1 and Th2 cell differentiation |
|
|---|
| Metabolism |
Enzyme: CYP1A1 [HSA: 1543], CYP1A2 [HSA: 1544]; CYP3A4 [HSA: 1576]
|
|---|
| Interaction |
|
|---|
| Brite |
Drug groups [BR:br08330]
Anti-inflammatory
DG01985 Disease modifying anti-rheumatic drug (DMARD)
DG02020 JAK inhibitor
DG03044 Brepocitinib
D11537 Brepocitinib
Metabolizing enzyme substrate
DG01891 CYP1A1 substrate
DG03044 Brepocitinib
D11537 Brepocitinib
DG01892 CYP1A2 substrate
DG03044 Brepocitinib
D11537 Brepocitinib
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG03044 Brepocitinib
D11537 Brepocitinib
Target-based classification of drugs [BR:br08310]
Protein kinases
Non-receptor tyrosine kinases
JAK family
JAK1
D11537 Brepocitinib (USAN)
TYK2
D11537 Brepocitinib (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D11537
Drug groups [BR:br08330]
Anti-inflammatory
DG01985 Disease modifying anti-rheumatic drug (DMARD)
DG02020 JAK inhibitor
DG03044 Brepocitinib
Metabolizing enzyme substrate
DG01891 CYP1A1 substrate
DG03044 Brepocitinib
DG01892 CYP1A2 substrate
DG03044 Brepocitinib
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG03044 Brepocitinib
|
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| Other DBs |
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| LinkDB |
|
|---|
| KCF data |
ATOM 28
1 C8y C 12.5300 -14.9100
2 N5x N 12.5300 -16.3100
3 C8x C 13.7200 -17.0100
4 C8x C 14.9800 -16.3100
5 C8y C 14.9800 -14.9100
6 N5x N 13.7200 -14.2100
7 N1y N 16.1700 -14.2100
8 C1x C 17.3600 -14.9100
9 C1y C 18.6200 -14.2100
10 N1y N 18.6200 -12.8100
11 C1y C 17.4300 -12.1100
12 C1x C 16.1700 -12.8100
13 C5a C 19.8100 -12.1100
14 C1y C 21.0000 -12.8100
15 O5a O 19.8100 -10.7100
16 C1x C 21.7000 -14.0700
17 C1z C 22.4000 -12.8100
18 X F 23.6066 -12.1000
19 X F 22.0321 -11.4592
20 N1b N 11.3147 -14.2149
21 C8y C 10.1263 -14.9077
22 C8x C 8.8048 -14.5221
23 N5x N 8.0269 -15.6587
24 N4y N 8.8674 -16.7498
25 C8x C 10.1649 -16.2876
26 C1a C 8.4798 -18.0686
27 C1x C 16.7877 -13.2523
28 C1x C 17.2200 -14.2100
BOND 32
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 5 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 10 11 1
12 11 12 1
13 7 12 1
14 10 13 1
15 14 13 1 #Up
16 13 15 2
17 16 17 1
18 17 14 1
19 14 16 1
20 17 18 1
21 17 19 1
22 1 20 1
23 20 21 1
24 21 22 1
25 22 23 2
26 23 24 1
27 24 25 1
28 21 25 2
29 24 26 1
30 11 27 1
31 9 28 1
32 28 27 1
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