| Entry |
|
|---|
| Name |
Brexpiprazole fumarate hydrate (JAN) |
|---|
| Formula |
C25H27N3O2S. C4H4O4. H2O
|
|---|
| Exact mass |
567.2039
|
|---|
| Mol weight |
567.65
|
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| Structure |
|
|---|
| Class |
Neuropsychiatric agent
DG01483 5-HT1A-receptor agonist
Metabolizing enzyme substrate
DG01644 CYP2D6 substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
|
|---|
| Remark |
| Product (DG03365): | D10309<JP/US> |
|
|---|
| Efficacy |
Antipsychotic |
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Metabolism |
Enzyme: CYP3A4 [HSA: 1576], CYP2D6 [HSA: 1565]
|
|---|
| Interaction |
|
|---|
| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
N NERVOUS SYSTEM
N05 PSYCHOLEPTICS
N05A ANTIPSYCHOTICS
N05AX Other antipsychotics
N05AX16 Brexpiprazole
D13183 Brexpiprazole fumarate hydrate (JAN)
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01483 5-HT1A-receptor agonist
DG03365 Brexpiprazole
D13183 Brexpiprazole fumarate hydrate
Metabolizing enzyme substrate
DG01644 CYP2D6 substrate
DG03365 Brexpiprazole
D13183 Brexpiprazole fumarate hydrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG03365 Brexpiprazole
D13183 Brexpiprazole fumarate hydrate
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Dopamine
DRD2
D13183 Brexpiprazole fumarate hydrate (JAN)
Serotonin
HTR1A
D13183 Brexpiprazole fumarate hydrate (JAN)
HTR2A
D13183 Brexpiprazole fumarate hydrate (JAN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D13183
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01483 5-HT1A-receptor agonist
DG03365 Brexpiprazole
Metabolizing enzyme substrate
DG01644 CYP2D6 substrate
DG03365 Brexpiprazole
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG03365 Brexpiprazole
|
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| Other DBs |
|
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| LinkDB |
|
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| KCF data |
ATOM 40
1 C8y C 14.5082 -17.7170
2 C8x C 14.5082 -16.3220
3 C8x C 13.3224 -15.6245
4 C8x C 13.3224 -18.4145
5 C8y C 12.0669 -17.7170
6 C8y C 12.0669 -16.3220
7 C8x C 9.6954 -16.2522
8 C8y C 9.6954 -17.6472
9 N4x N 10.8812 -18.4145
10 O5x O 8.4399 -18.3448
11 O2a O 15.6940 -18.4145
12 C1b C 16.9495 -17.7170
13 C1b C 18.1353 -18.4145
14 C1b C 19.3210 -17.7170
15 C1b C 20.5068 -18.4145
16 N1y N 21.6926 -17.7170
17 C1x C 22.8783 -18.4145
18 C1x C 24.1338 -17.7170
19 N1y N 24.1338 -16.3220
20 C1x C 22.8783 -15.6245
21 C1x C 21.6926 -16.3220
22 C8y C 25.3196 -15.6245
23 C8y C 26.5054 -16.3220
24 C8y C 27.7609 -15.6245
25 C8x C 27.7609 -14.2295
26 C8x C 26.5054 -13.5319
27 C8x C 25.3196 -14.2295
28 C8x C 10.8812 -15.6245
29 C8x C 26.7844 -17.7170
30 C8x C 28.1794 -17.9263
31 S2x S 28.8072 -16.6010
32 C6a C 32.2700 -15.0500
33 C2b C 33.4824 -15.7500
34 O6a O 31.0576 -15.7500
35 O6a O 32.2700 -13.6500
36 C2b C 34.6779 -15.0596
37 C6a C 35.8653 -15.7451
38 O6a O 37.0565 -15.0571
39 O6a O 35.8655 -17.1498
40 O0 O 34.0900 -18.9000
BOND 42
1 5 4 2
2 14 15 1
3 5 6 1
4 15 16 1
5 28 7 2
6 7 8 1
7 8 9 1
8 9 5 1
9 4 1 1
10 16 17 1
11 17 18 1
12 18 19 1
13 19 20 1
14 20 21 1
15 21 16 1
16 8 10 2
17 19 22 1
18 1 11 1
19 1 2 2
20 11 12 1
21 2 3 1
22 22 23 2
23 23 24 1
24 24 25 2
25 25 26 1
26 26 27 2
27 27 22 1
28 12 13 1
29 3 6 2
30 13 14 1
31 6 28 1
32 23 29 1
33 29 30 2
34 30 31 1
35 24 31 1
36 32 33 1
37 32 34 1
38 32 35 2
39 33 36 2
40 36 37 1
41 37 38 1
42 37 39 2
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