| Entry |
|
|---|
| Name |
Pavinetant (USAN/INN) |
|---|
| Formula |
C26H25N3O3S
|
|---|
| Exact mass |
459.1617
|
|---|
| Mol weight |
459.56
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Efficacy |
Hormone modulator, Tachykinin receptor 3 antagonist |
|---|
| Comment |
Treatment of polycystic ovary syndrome
|
|---|
| Target |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Tachykinin
TACR3 (NK3R)
D11345 Pavinetant (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 33
1 C8x C 14.0000 -18.9700
2 C8x C 14.0000 -17.5700
3 C8x C 15.1900 -16.9400
4 C8y C 16.5200 -17.5700
5 C8y C 16.5200 -18.9700
6 C8x C 15.1900 -19.6700
7 C8y C 17.7100 -16.9400
8 C8y C 18.9000 -17.5700
9 C8y C 18.9000 -18.9700
10 N5x N 17.7100 -19.6700
11 C5a C 17.7100 -15.5400
12 C8y C 20.0900 -19.6700
13 N1b N 20.0900 -16.9400
14 C8x C 21.2800 -18.9700
15 C8x C 22.5400 -19.6700
16 C8x C 22.5400 -21.1400
17 C8x C 21.3500 -21.8400
18 C8x C 20.0900 -21.1400
19 N1b N 18.9000 -14.8400
20 O5a O 16.5200 -14.8400
21 C1c C 18.9000 -13.3700
22 C1b C 17.7100 -12.6700
23 C1a C 16.5200 -13.3700
24 C8y C 20.0900 -12.6700
25 C8x C 20.0900 -11.2700
26 C8x C 21.3500 -10.5700
27 C8x C 22.5400 -11.2700
28 C8x C 22.5400 -12.6700
29 C8x C 21.3500 -13.3700
30 S4a S 21.4900 -16.9400
31 O3c O 21.4900 -15.5400
32 O3c O 21.4900 -18.3400
33 C1a C 22.8900 -16.9400
BOND 36
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 4 7 1
8 7 8 2
9 8 9 1
10 9 10 2
11 5 10 1
12 7 11 1
13 9 12 1
14 8 13 1
15 12 14 2
16 14 15 1
17 15 16 2
18 16 17 1
19 17 18 2
20 12 18 1
21 11 19 1
22 11 20 2
23 19 21 1
24 21 22 1
25 22 23 1
26 24 25 2
27 25 26 1
28 26 27 2
29 27 28 1
30 28 29 2
31 24 29 1
32 21 24 1 #Up
33 13 30 1
34 30 31 2
35 30 32 2
36 30 33 1
|
|---|
