Entry |
|
Name |
Serlopitant (USAN) |
Formula |
C29H28F7NO2
|
Exact mass |
555.2008
|
Mol weight |
555.5269
|
Structure |
|
Efficacy |
Antipruritic, Neurokinin NK1 antagonist |
Comment |
Treatment of overactive bladder
|
Target |
|
Pathway |
hsa04080 | Neuroactive ligand-receptor interaction |
|
Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Tachykinin
TACR1 (NK1R)
D09378 Serlopitant (USAN)
|
Other DBs |
|
KCF data |
ATOM 39
1 C1y C 21.6211 -19.6561
2 C1y C 21.6211 -21.0598
3 C1y C 22.8142 -21.7616
4 C1y C 24.0074 -21.0598
5 C1x C 24.0074 -19.6561
6 C1x C 22.8142 -18.9542
7 C1x C 20.2876 -19.2350
8 N1y N 19.4454 -20.3579
9 C1x C 20.2876 -21.4809
10 C2y C 18.0417 -20.3579
11 C1x C 17.1995 -19.2350
12 C1x C 15.8659 -19.6561
13 C5x C 15.8659 -21.0598
14 C2x C 17.1995 -21.4809
15 O5x O 14.7430 -21.9020
16 O2a O 25.2707 -21.7616
17 C1c C 26.4638 -21.0598
18 C8y C 27.6569 -21.7616
19 C1a C 26.4638 -19.6561
20 C8y C 22.8142 -23.1653
21 C8x C 21.6211 -23.8672
22 C8x C 21.6211 -25.2709
23 C8y C 22.8142 -25.9727
24 C8x C 24.0074 -25.2709
25 C8x C 24.0074 -23.8672
26 X F 22.8142 -27.3764
27 C8x C 27.6569 -23.1653
28 C8y C 28.8501 -23.8672
29 C8x C 30.1134 -23.1653
30 C8y C 30.1134 -21.7616
31 C8x C 28.8501 -21.0598
32 C1d C 31.3065 -21.0598
33 X F 32.4997 -20.3579
34 C1d C 28.8501 -25.2709
35 X F 28.8501 -26.6745
36 X F 30.2501 -25.2709
37 X F 27.4501 -25.2709
38 X F 32.0065 -22.2722
39 X F 30.6065 -19.8473
BOND 43
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 1 7 1
8 7 8 1
9 8 9 1
10 2 9 1
11 8 10 1
12 10 11 1
13 11 12 1
14 12 13 1
15 13 14 1
16 10 14 2
17 13 15 2
18 4 16 1 #Down
19 16 17 1
20 17 18 1
21 17 19 1 #Down
22 3 20 1 #Up
23 20 21 2
24 21 22 1
25 22 23 2
26 23 24 1
27 24 25 2
28 20 25 1
29 23 26 1
30 18 27 2
31 27 28 1
32 28 29 2
33 29 30 1
34 30 31 2
35 18 31 1
36 30 32 1
37 32 33 1
38 28 34 1
39 34 35 1
40 34 36 1
41 34 37 1
42 32 38 1
43 32 39 1
|