| Entry |
|
|---|
| Name |
Balovaptan (USAN/INN) |
|---|
| Formula |
C22H24ClN5O
|
|---|
| Exact mass |
409.1669
|
|---|
| Mol weight |
409.91
|
|---|
| Structure |
|
|---|
| Efficacy |
Antipsychotic, Vasopressin receptor antagonist |
|---|
| Comment |
Treatment of autism
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Vasopressin
AVPR1A
D11476 Balovaptan (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 29
1 C8y C 15.6800 -15.7500
2 C1x C 14.8400 -14.6300
3 N1y N 15.1900 -13.3000
4 C1x C 16.4500 -12.7400
5 N4y N 17.0800 -15.7500
6 C8y C 17.7100 -13.3700
7 C8y C 17.9900 -14.7000
8 C8x C 19.3200 -15.1200
9 C8x C 20.3700 -14.2100
10 C8y C 20.0900 -12.8100
11 C8x C 18.7600 -12.3900
12 X Cl 21.1400 -11.9000
13 C1a C 14.1400 -12.3900
14 N5x N 15.2600 -17.0800
15 N5x N 16.3800 -17.9200
16 C8y C 17.5000 -17.0800
17 C1y C 18.8300 -17.5000
18 C1x C 18.8300 -18.9000
19 C1x C 20.0200 -19.6000
20 C1y C 21.2800 -18.9000
21 C1x C 21.2800 -17.5000
22 C1x C 20.0200 -16.8000
23 O2a O 22.4700 -19.6000
24 C8y C 23.7300 -18.9000
25 N5x N 24.9200 -19.6700
26 C8x C 26.1100 -18.9700
27 C8x C 26.1100 -17.5700
28 C8x C 24.9200 -16.8700
29 C8x C 23.7300 -17.5000
BOND 33
1 3 4 1
2 1 5 1
3 4 6 1
4 2 3 1
5 5 7 1
6 1 2 1
7 6 7 1
8 7 8 2
9 8 9 1
10 9 10 2
11 10 11 1
12 6 11 2
13 10 12 1
14 3 13 1
15 1 14 2
16 14 15 1
17 15 16 2
18 5 16 1
19 17 16 1 #Up
20 17 18 1
21 18 19 1
22 19 20 1
23 20 21 1
24 21 22 1
25 17 22 1
26 20 23 1 #Down
27 23 24 1
28 24 25 2
29 25 26 1
30 26 27 2
31 27 28 1
32 28 29 2
33 24 29 1
|
|---|
