| Entry |
|
|---|
| Name |
Fosnetupitant (USAN/INN) |
|---|
| Formula |
C31H35F6N4O5P
|
|---|
| Exact mass |
688.2249
|
|---|
| Mol weight |
688.60
|
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| Structure |
|
|---|
| Simcomp |
|
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| Class |
Gastrointestinal agent
DG01762 Antiemetic
|
|---|
| Remark |
| Product (DG02843): | D11370<JP> |
| Product (mixture): | D10572<US> |
|
|---|
| Efficacy |
Anti-emetic, Neurokinin NK1 antagonist |
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Interaction |
|
|---|
| Brite |
Drug groups [BR:br08330]
Gastrointestinal agent
DG01762 Antiemetic
DG02843 Netupitant
D11065 Fosnetupitant
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Tachykinin
TACR1 (NK1R)
D11065 Fosnetupitant (USAN/INN)
Drug groups [BR:br08330]
Gastrointestinal agent
DG01762 Antiemetic
DG02843 Netupitant
|
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| Other DBs |
|
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| LinkDB |
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| KCF data |
ATOM 47
1 C8y C 15.1221 -17.9926
2 C8x C 15.1221 -16.5924
3 C8y C 16.3123 -15.8923
4 C8y C 17.5025 -16.5924
5 C8x C 17.5025 -17.9926
6 N5x N 16.3123 -18.6927
7 C8y C 16.3123 -14.1419
8 C8y C 15.1221 -13.4418
9 C8x C 15.1221 -12.0416
10 C8x C 16.3123 -11.3415
11 C8x C 17.5025 -12.0416
12 C8x C 17.5025 -13.4418
13 N1y N 13.9320 -18.6927
14 C1x C 13.9320 -20.0928
15 C1x C 12.7418 -20.7929
16 N2y N 11.5516 -20.0928 #+
17 C1x C 11.5516 -18.6927
18 C1x C 12.7418 -17.9926
19 C1a C 13.9320 -14.1419
20 N1c N 18.7627 -15.8923
21 C5a C 19.9528 -16.5924
22 C1a C 18.7627 -14.5621
23 C1d C 21.0730 -15.8923
24 O5a O 19.9528 -17.9926
25 C8y C 22.2632 -16.5924
26 C8x C 23.4533 -15.8923
27 C8y C 24.6435 -16.5924
28 C8x C 24.6435 -17.9926
29 C8y C 23.4533 -18.6927
30 C8x C 22.2632 -17.9926
31 C1a C 19.8828 -15.2622
32 C1a C 22.2632 -15.1922
33 C1d C 23.4533 -20.0928
34 C1d C 25.8337 -15.8923
35 X F 27.0238 -15.1922
36 X F 25.1336 -14.7021
37 X F 26.5338 -17.0824
38 X F 23.4533 -21.4230
39 X F 22.1231 -20.0928
40 X F 24.8535 -20.0928
41 C1b C 10.2915 -20.7929
42 C1a C 11.5344 -21.4899
43 O2b O 9.0884 -20.0716
44 P1b P 7.8658 -20.7509
45 O1c O 6.6534 -21.4509
46 O1c O 7.1658 -19.5384
47 O1c O 8.5658 -21.9633 #-
BOND 50
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
45 16 42 1
46 41 43 1
47 43 44 1
48 44 45 2
49 44 46 1
50 44 47 1
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