Entry |
|
Name |
Pexacerfont (USAN/INN) |
Formula |
C18H24N6O
|
Exact mass |
340.2012
|
Mol weight |
340.4228
|
Structure |
|
Efficacy |
Antianxiety, Antidepressant, Corticotropin releasing hormone receptor 1 antagonist |
Comment |
Treatment of major depressive disorder, enxiety and irritable bowel syndrome (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
D10022 Pexacerfont (USAN/INN)
|
Other DBs |
|
KCF data |
ATOM 25
1 C8y C 20.8600 -19.9500
2 N5x N 20.8600 -21.3500
3 C8y C 22.0724 -22.0500
4 N5x N 23.2849 -21.3500
5 C8y C 23.2849 -19.9500
6 N4y N 22.0724 -19.2500
7 C8y C 24.3253 -19.0132
8 C8y C 23.7559 -17.7342
9 N5x N 22.3635 -17.8806
10 C8y C 25.7253 -19.0132
11 C8y C 26.4451 -20.2609
12 N5x N 27.8451 -20.2614
13 C8y C 28.5455 -19.0492
14 C8x C 27.8257 -17.8015
15 C8x C 26.4257 -17.8010
16 C1a C 25.7617 -21.4434
17 O2a O 29.9600 -19.0498
18 C1a C 30.6647 -17.8303
19 C1a C 24.4598 -16.5153
20 C1a C 22.0724 -23.4498
21 N1b N 19.6476 -19.2500
22 C1c C 18.4521 -19.9404
23 C1b C 17.2647 -19.2549
24 C1a C 16.0735 -19.9429
25 C1a C 18.4520 -21.3497
BOND 27
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 1
6 1 6 1
7 5 7 2
8 7 8 1
9 8 9 2
10 6 9 1
11 7 10 1
12 10 11 2
13 11 12 1
14 12 13 2
15 13 14 1
16 14 15 2
17 10 15 1
18 11 16 1
19 13 17 1
20 17 18 1
21 8 19 1
22 3 20 1
23 1 21 1
24 21 22 1
25 22 23 1 #Down
26 23 24 1
27 22 25 1
|