| Entry |
|
|---|
| Name |
|
|---|
| Formula |
C22H24N6O2
|
|---|
| Exact mass |
404.1961
|
|---|
| Mol weight |
404.465
|
|---|
| Structure |
   |
|---|
| Efficacy |
Antianxiety, Antidepressant, Corticotropin releasing hormone receptor 1 antagonist |
|---|
| Comment |
Treatment of anxiety disorders, depression, and IBS
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Secretin receptor family
Corticotropin-releasing hormone
CRHR1
D09610 Emicerfont (USAN/INN)
 |
|---|
| Other DBs |
|
|---|
| LinkDB |
 |
|---|
| KCF data |
ATOM 30
1 C8y C 15.8900 -24.0100
2 C8x C 15.8900 -25.4100
3 C8y C 17.0800 -26.1100
4 N5x N 18.3400 -25.4100
5 C8y C 18.3400 -24.0100
6 C8y C 17.0800 -23.3100
7 N1y N 19.3900 -23.1000
8 C1x C 18.7600 -21.7700
9 C1x C 17.3600 -21.9100
10 C8y C 20.5800 -23.8000
11 C8x C 20.5800 -25.2000
12 C8x C 21.7700 -25.9000
13 C8y C 23.0300 -25.2000
14 C8x C 23.0300 -23.8000
15 C8y C 21.7700 -23.1000
16 C1a C 21.7700 -21.7000
17 O2a O 24.2200 -25.9000
18 C1a C 25.4800 -25.2000
19 N4y N 14.7000 -23.3100
20 C8x C 14.2800 -21.9800
21 C8x C 12.8800 -21.9800
22 C8y C 12.4600 -23.3100
23 N5x N 13.5800 -24.1500
24 N1y N 11.2700 -24.0100
25 C1x C 9.4500 -25.3400
26 C1x C 10.8500 -25.3400
27 C5x C 10.1500 -23.1700
28 N1x N 9.0300 -24.0100
29 O5x O 10.1500 -21.7700
30 C1a C 17.0628 -27.5099
BOND 34
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 7 8 1
9 8 9 1
10 6 9 1
11 10 11 2
12 11 12 1
13 12 13 2
14 13 14 1
15 14 15 2
16 10 15 1
17 10 7 1
18 15 16 1
19 13 17 1
20 17 18 1
21 1 19 1
22 20 21 2
23 21 22 1
24 22 23 2
25 23 19 1
26 20 19 1
27 22 24 1
28 25 26 1
29 26 24 1
30 24 27 1
31 27 28 1
32 25 28 1
33 27 29 2
34 3 30 1
|
|---|
