| Entry |
|
|---|
| Name |
Samidorphan (USAN) |
|---|
| Formula |
C21H26N2O4
|
|---|
| Exact mass |
370.1893
|
|---|
| Mol weight |
370.4421
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Analgesic
DG01586 Opioid receptor antagonist
|
|---|
| Remark |
|
|---|
| Efficacy |
Antidepressant, Opioid receptor antagonist |
|---|
| Comment |
oral opioid modulator
Treatment of addictive disorders
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Drug groups [BR:br08330]
Analgesic
DG01586 Opioid receptor antagonist
DG01538 Samidorphan
D10162 Samidorphan
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Opioid
OPRM1
D10162 Samidorphan (USAN)
Drug groups [BR:br08330]
Analgesic
DG01586 Opioid receptor antagonist
DG01538 Samidorphan
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 27
1 C1x C 16.9400 -31.9200
2 C5x C 16.9400 -33.3200
3 C1x C 18.1300 -34.0200
4 C1x C 19.3900 -33.3200
5 C1z C 19.3900 -31.9200
6 C1z C 18.1300 -31.2200
7 C1y C 20.5800 -31.2200
8 C1x C 20.5800 -29.8200
9 C8y C 19.3900 -29.1200
10 C8y C 18.1300 -29.8200
11 C8x C 19.3900 -27.7200
12 C8x C 18.1300 -27.0200
13 C8y C 16.9400 -27.7200
14 C8y C 16.9400 -29.1200
15 O5x O 15.7500 -34.0200
16 O1a O 20.5800 -32.6200
17 N1y N 21.7700 -31.9200
18 C1x C 19.3900 -30.5200
19 C1x C 21.7700 -30.5200
20 C1b C 23.1700 -31.9200
21 C1y C 23.8700 -33.1100
22 C1x C 24.9900 -33.6700
23 C1x C 23.8700 -34.4400
24 O1a O 15.7247 -29.8151
25 C5a C 15.7247 -27.0249
26 O5a O 14.5363 -27.7177
27 N1a N 15.7189 -25.6203
BOND 31
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 5 7 1
8 7 8 1
9 8 9 1
10 9 10 2
11 6 10 1
12 9 11 1
13 11 12 2
14 12 13 1
15 13 14 2
16 10 14 1
17 2 15 2
18 5 16 1 #Up
19 7 17 1 #Up
20 6 18 1 #Up
21 17 19 1
22 18 19 1
23 17 20 1
24 20 21 1
25 22 21 1
26 21 23 1
27 22 23 1
28 14 24 1
29 13 25 1
30 25 26 2
31 25 27 1
|
|---|
