| Entry |
|
|---|
| Name |
Netupitant (USAN/INN) |
|---|
| Formula |
C30H32F6N4O
|
|---|
| Exact mass |
578.248
|
|---|
| Mol weight |
578.5917
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Gastrointestinal agent
DG01762 Antiemetic
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
Metabolizing enzyme inhibitor
DG02852 CYP3A/CYP3A4 inhibitor
|
|---|
| Remark |
| Product (DG02843): | D11370<JP> |
| Product (mixture): | D10572<US> |
|
|---|
| Efficacy |
Anti-emetic, Neurokinin NK1 antagonist |
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Metabolism |
|
|---|
| Interaction |
|
|---|
| Brite |
Drug groups [BR:br08330]
Gastrointestinal agent
DG01762 Antiemetic
DG02843 Netupitant
D05152 Netupitant
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
D05152 Netupitant
Metabolizing enzyme inhibitor
DG02852 CYP3A/CYP3A4 inhibitor
D05152 Netupitant
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Tachykinin
TACR1 (NK1R)
D05152 Netupitant (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D05152
Drug groups [BR:br08330]
Gastrointestinal agent
DG01762 Antiemetic
DG02843 Netupitant
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 41
1 C8y C 19.6700 -22.2600
2 C8x C 19.6700 -20.8600
3 C8y C 20.8600 -20.1600
4 C8y C 22.0500 -20.8600
5 C8x C 22.0500 -22.2600
6 N5x N 20.8600 -22.9600
7 C8y C 20.8600 -17.9900
8 C8y C 19.6700 -17.2900
9 C8x C 19.6700 -15.8900
10 C8x C 20.8600 -15.1900
11 C8x C 22.0500 -15.8900
12 C8x C 22.0500 -17.2900
13 N1y N 18.4800 -22.9600
14 C1x C 18.4800 -24.3600
15 C1x C 17.2900 -25.0600
16 N1y N 16.1000 -24.3600
17 C1x C 16.1000 -22.9600
18 C1x C 17.2900 -22.2600
19 C1a C 18.4800 -17.9900
20 N1c N 23.3100 -20.1600
21 C5a C 24.5000 -20.8600
22 C1a C 23.3100 -18.8300
23 C1d C 25.6200 -20.1600
24 O5a O 24.5000 -22.2600
25 C8y C 26.8100 -20.8600
26 C8x C 28.0000 -20.1600
27 C8y C 29.1900 -20.8600
28 C8x C 29.1900 -22.2600
29 C8y C 28.0000 -22.9600
30 C8x C 26.8100 -22.2600
31 C1a C 24.4300 -19.5300
32 C1a C 26.8100 -19.5300
33 C1d C 28.0000 -24.3600
34 C1d C 30.3800 -20.1600
35 X F 31.5700 -19.4600
36 X F 29.6800 -18.9700
37 X F 31.0800 -21.3500
38 X F 28.0000 -25.6900
39 X F 26.6700 -24.3600
40 X F 29.4000 -24.3600
41 C1a C 14.8400 -25.0600
BOND 44
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 3 7 1
8 7 8 2
9 8 9 1
10 9 10 2
11 10 11 1
12 11 12 2
13 7 12 1
14 1 13 1
15 13 14 1
16 14 15 1
17 15 16 1
18 16 17 1
19 17 18 1
20 13 18 1
21 8 19 1
22 4 20 1
23 20 21 1
24 20 22 1
25 21 23 1
26 21 24 2
27 23 25 1
28 25 26 2
29 26 27 1
30 27 28 2
31 28 29 1
32 29 30 2
33 25 30 1
34 23 31 1
35 23 32 1
36 29 33 1
37 27 34 1
38 34 35 1
39 34 36 1
40 34 37 1
41 33 38 1
42 33 39 1
43 33 40 1
44 16 41 1
|
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