| Entry |
|
|---|
| Name |
Tradipitant (USAN/INN) |
|---|
| Formula |
C28H16ClF6N5O
|
|---|
| Exact mass |
587.0948
|
|---|
| Mol weight |
587.903
|
|---|
| Structure |
|
|---|
| Efficacy |
Antipruritic, Neurokinin NK1 antagonist |
|---|
| Comment |
Treatment of treatment-resistant pruritus
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Tachykinin
TACR1 (NK1R)
D11728 Tradipitant (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 41
1 C8y C 16.3100 -14.7000
2 C8x C 16.3100 -16.1000
3 C8y C 17.5000 -16.8000
4 C8x C 18.6900 -16.1000
5 C8y C 18.6900 -14.7000
6 C8x C 17.5000 -14.0000
7 C1d C 19.9500 -14.0000
8 C1d C 17.5000 -18.2000
9 X F 17.5000 -19.6000
10 X F 16.1000 -18.2000
11 X F 18.9000 -18.2000
12 X F 21.1400 -13.3000
13 X F 19.2500 -12.7400
14 X F 20.6500 -15.1900
15 C1b C 15.0500 -14.0700
16 N4y N 13.8600 -14.7700
17 C8y C 12.6700 -14.0000
18 C8y C 11.6200 -14.8400
19 N5x N 12.1100 -16.1000
20 N5x N 13.4400 -16.1000
21 C8x C 7.9800 -12.7400
22 C8x C 7.9800 -14.1400
23 C8y C 9.1700 -14.8400
24 C8y C 10.4300 -14.1400
25 N5x N 10.4300 -12.7400
26 C8x C 9.1700 -12.0400
27 C5a C 9.1700 -16.2400
28 O5a O 10.3600 -16.9400
29 C8x C 5.5300 -16.9400
30 C8x C 5.5300 -18.3400
31 C8x C 6.7200 -19.0400
32 C8y C 7.9800 -18.3400
33 C8y C 7.9800 -16.9400
34 C8x C 6.7200 -16.2400
35 X Cl 9.1866 -19.0500
36 C8y C 12.6697 -12.6018
37 C8x C 13.8830 -11.9010
38 C8x C 13.8827 -10.5010
39 N5x N 12.6701 -9.8012
40 C8x C 11.4569 -10.5020
41 C8x C 11.4572 -11.9020
BOND 45
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 5 7 1
8 3 8 1
9 8 9 1
10 8 10 1
11 8 11 1
12 7 12 1
13 7 13 1
14 7 14 1
15 1 15 1
16 15 16 1
17 16 17 1
18 17 18 2
19 18 19 1
20 19 20 2
21 16 20 1
22 21 22 2
23 22 23 1
24 23 24 2
25 24 25 1
26 25 26 2
27 21 26 1
28 24 18 1
29 23 27 1
30 27 28 2
31 29 30 2
32 30 31 1
33 31 32 2
34 32 33 1
35 33 34 2
36 29 34 1
37 33 27 1
38 32 35 1
39 17 36 1
40 36 37 2
41 37 38 1
42 38 39 2
43 39 40 1
44 40 41 2
45 36 41 1
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