| Entry |
|
|---|
| Name |
Bradanicline hydrochloride (USAN) |
|---|
| Formula |
C22H23N3O2. HCl
|
|---|
| Exact mass |
397.1557
|
|---|
| Mol weight |
397.8979
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Dementia therapeutic agent, Nicotinic acetylcholine receptor agonist |
|---|
| Comment |
Cognitive and memory enhancement
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Ion channels
Ligand-gated ion channels
Acetylcholine (nicotinic)
CHRNA7
D10693 Bradanicline hydrochloride (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 28
1 C8y C 17.5000 -19.1100
2 C8y C 18.2000 -20.3700
3 C8x C 16.0300 -19.1100
4 C8x C 15.4000 -20.3700
5 C8x C 16.0300 -21.6300
6 C8x C 17.5000 -21.6300
7 C8x C 19.5300 -20.0900
8 C8y C 19.7400 -18.6200
9 O2x O 18.4800 -17.9900
10 C5a C 20.9300 -17.8500
11 O5a O 20.9300 -16.5200
12 N1b N 22.1900 -18.6200
13 C1x C 24.9200 -16.2400
14 C1y C 24.0100 -16.8700
15 C1y C 23.3100 -17.9200
16 N1y N 25.5500 -16.5900
17 C1x C 26.6000 -17.2200
18 C1y C 24.9200 -17.5000
19 C1x C 26.1100 -18.0600
20 C1x C 25.5500 -14.9100
21 C1b C 22.8200 -15.9600
22 C8y C 22.8200 -14.5600
23 C8x C 24.0800 -13.8600
24 N5x N 24.0800 -12.5300
25 C8x C 22.8900 -11.8300
26 C8x C 21.6300 -12.5300
27 C8x C 21.6300 -13.9300
28 X Cl 28.9100 -16.5900
BOND 31
1 1 2 1
2 1 3 2
3 3 4 1
4 4 5 2
5 5 6 1
6 2 6 2
7 2 7 1
8 7 8 2
9 8 9 1
10 1 9 1
11 8 10 1
12 10 11 2
13 10 12 1
14 14 15 1
15 14 16 1
16 16 17 1
17 15 18 1
18 17 19 1
19 18 19 1
20 13 18 1
21 16 20 1
22 20 13 1
23 15 12 1 #Up
24 14 21 1 #Down
25 21 22 1
26 22 23 2
27 23 24 1
28 24 25 2
29 25 26 1
30 26 27 2
31 22 27 1
|
|---|
