| Entry |
|
|---|
| Name |
Atogepant hydrate (JAN) |
|---|
| Formula |
C29H23F6N5O3. H2O
|
|---|
| Exact mass |
621.1811
|
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| Mol weight |
621.53
|
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| Structure |
|
|---|
| Class |
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
|
|---|
| Remark |
| Product (DG03330): | D11313<US> |
|
|---|
| Efficacy |
Antimigraine, Calcitonin receptor-like receptor antagonist |
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
| hsa04270 | Vascular smooth muscle contraction |
|
|---|
| Metabolism |
Enzyme: CYP3A4 [HSA: 1576]
|
|---|
| Interaction |
|
|---|
| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
N NERVOUS SYSTEM
N02 ANALGESICS
N02C ANTIMIGRAINE PREPARATIONS
N02CD Calcitonin gene-related peptide (CGRP) antagonists
N02CD07 Atogepant
D13026 Atogepant hydrate (JAN)
Drug groups [BR:br08330]
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG03330 Atogepant
D13026 Atogepant hydrate
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Secretin receptor family
Calcitonin
CALCRL
D13026 Atogepant hydrate (JAN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D13026
Drug groups [BR:br08330]
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG03330 Atogepant
|
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| Other DBs |
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| LinkDB |
|
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| KCF data |
ATOM 44
1 C1y C 13.7872 -15.1170
2 N1y N 13.7872 -16.5167
3 C5x C 14.9770 -17.2165
4 C1y C 16.2367 -16.5167
5 C1x C 16.2367 -15.1170
6 C1y C 14.9770 -14.4171
7 O5x O 14.9770 -18.6163
8 C8y C 14.9770 -13.0874
9 C8y C 16.1667 -12.3875
10 C8y C 16.1667 -10.9878
11 C8x C 14.9770 -10.2879
12 C8x C 13.7872 -10.9878
13 C8y C 13.7872 -12.3875
14 C1b C 12.5275 -17.2165
15 C1d C 11.2677 -16.5167
16 N1b N 17.4265 -17.2165
17 C5a C 18.6163 -16.5167
18 C8y C 19.8760 -17.2165
19 C8x C 19.8760 -18.6163
20 N5x N 21.0658 -19.3161
21 C8y C 22.2555 -18.6163
22 C8y C 22.2555 -17.2165
23 C8x C 21.0658 -16.5167
24 C1x C 23.6552 -19.0362
25 C1z C 24.4951 -17.9164
26 C1x C 23.6552 -16.7966
27 C8y C 24.9850 -19.2461
28 C8y C 26.3847 -19.2461
29 N1x N 26.8046 -17.8464
30 C5x C 25.6148 -17.0766
31 C8x C 24.2851 -20.5059
32 C8x C 25.0550 -21.6257
33 C8x C 26.4547 -21.6257
34 N5x N 27.0846 -20.4359
35 O5a O 18.6163 -15.1170
36 O5x O 25.6148 -15.6768
37 X F 12.5975 -13.0874
38 X F 17.3565 -13.0874
39 X F 17.4265 -10.2879
40 X F 10.0780 -17.2865
41 C1a C 12.5975 -14.4171
42 X F 11.6177 -15.1869
43 X F 10.2879 -15.5369
44 O0 O 26.5300 -11.7600
BOND 48
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 3 7 2
8 6 8 1 #Down
9 8 9 2
10 9 10 1
11 10 11 2
12 11 12 1
13 12 13 2
14 8 13 1
15 2 14 1
16 14 15 1
17 16 17 1
18 17 18 1
19 18 19 2
20 19 20 1
21 20 21 2
22 21 22 1
23 22 23 2
24 18 23 1
25 21 24 1
26 25 24 1
27 25 26 1
28 22 26 1
29 27 28 2
30 28 29 1
31 29 30 1
32 25 30 1 #Down
33 25 27 1 #Up
34 27 31 1
35 31 32 2
36 32 33 1
37 33 34 2
38 28 34 1
39 17 35 2
40 30 36 2
41 4 16 1 #Down
42 13 37 1
43 9 38 1
44 10 39 1
45 15 40 1
46 1 41 1 #Down
47 15 42 1
48 15 43 1
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