| Entry |
|
|---|
| Name |
Telmapitant (USAN/INN) |
|---|
| Formula |
C24H23F6N3O3
|
|---|
| Exact mass |
515.1644
|
|---|
| Mol weight |
515.45
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Efficacy |
Anti-emetic, Neurokinin NK1 antagonist |
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Tachykinin
TACR1 (NK1R)
D10391 Telmapitant (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 36
1 C8x C 20.5367 -15.9050
2 C8y C 20.5367 -14.5041
3 C8x C 21.7274 -13.8036
4 C8y C 22.9182 -14.5041
5 C8x C 22.9182 -15.9050
6 C8y C 21.7274 -16.6055
7 C1d C 21.7274 -18.0064
8 X F 21.7274 -19.4074
9 X F 20.3265 -18.0064
10 X F 23.0583 -18.0064
11 C1d C 24.1791 -13.8036
12 X F 25.3699 -13.1032
13 X F 23.4786 -12.6128
14 X F 24.8795 -15.0645
15 C1c C 19.2758 -13.8036
16 O2a O 18.0850 -14.5041
17 C1b C 16.8942 -13.8036
18 C1z C 15.6334 -14.5041
19 C8y C 14.4426 -13.8036
20 N1x N 16.8942 -15.2746
21 C1x C 16.8942 -16.6755
22 C1z C 15.7034 -17.3760
23 C1x C 14.4426 -16.6055
24 C1x C 14.4426 -15.2046
25 C5x C 16.8242 -18.1465
26 N1x N 16.4039 -19.4774
27 C5x C 15.0030 -19.4774
28 N1x N 14.5126 -18.1465
29 O5x O 14.1624 -20.5982
30 C8x C 13.1818 -14.5741
31 C8x C 11.9910 -13.8737
32 C8x C 11.9910 -12.4727
33 C8x C 13.2518 -11.7723
34 C8x C 14.4426 -12.4727
35 C1a C 19.2758 -12.4727
36 O5x O 18.1490 -17.6908
BOND 39
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 6 7 1
8 7 8 1
9 7 9 1
10 7 10 1
11 4 11 1
12 11 12 1
13 11 13 1
14 11 14 1
15 2 15 1
16 15 16 1
17 16 17 1
18 18 17 1 #Down
19 18 19 1 #Up
20 18 20 1
21 20 21 1
22 21 22 1
23 22 23 1
24 23 24 1
25 18 24 1
26 22 25 1 #Up
27 25 26 1
28 26 27 1
29 27 28 1
30 22 28 1 #Down
31 27 29 2
32 19 30 2
33 30 31 1
34 31 32 2
35 32 33 1
36 33 34 2
37 19 34 1
38 15 35 1 #Down
39 25 36 2
|
|---|
