| Entry |
|
|---|
| Name |
Temanogrel hydrochloride (USAN) |
|---|
| Formula |
C24H28N4O4. HCl
|
|---|
| Exact mass |
472.1877
|
|---|
| Mol weight |
472.96
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Anticoagulant, Platelet aggregation inhibitor, Serotonin 5-HT2 receptor antagonist |
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Serotonin
HTR2A
D09977 Temanogrel hydrochloride (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 33
1 C8y C 23.4500 -27.7900
2 C8x C 23.4500 -29.1900
3 C8x C 24.7100 -29.8900
4 C8x C 25.9700 -29.1900
5 C8y C 25.9700 -27.7900
6 C8x C 24.7100 -27.0900
7 C5a C 27.1600 -27.0900
8 N1b N 28.3500 -27.7900
9 C8y C 29.5400 -27.0900
10 O5a O 27.1600 -25.6900
11 O2a O 22.2600 -27.0900
12 C1a C 21.0700 -27.7900
13 C8x C 30.7300 -27.7900
14 C8y C 31.9900 -27.0900
15 C8y C 31.9900 -25.6900
16 C8x C 30.8000 -24.9900
17 C8x C 29.5400 -25.6900
18 O2a O 33.1800 -24.9900
19 C1b C 34.3700 -25.6900
20 C1b C 35.5600 -24.9900
21 N1y N 36.7500 -25.6900
22 C8y C 33.1800 -27.7900
23 N4y N 33.1800 -29.1900
24 N5x N 34.5100 -29.6100
25 C8x C 35.3500 -28.4900
26 C8x C 34.5100 -27.3700
27 C1a C 31.9900 -29.8900
28 C1x C 36.7500 -27.0900
29 C1x C 37.9400 -27.7900
30 O2x O 39.2000 -27.0900
31 C1x C 39.2000 -25.6900
32 C1x C 37.9400 -24.9900
33 X Cl 38.2900 -29.5400
BOND 35
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 7 10 2
11 1 11 1
12 11 12 1
13 9 13 1
14 13 14 2
15 14 15 1
16 15 16 2
17 16 17 1
18 9 17 2
19 15 18 1
20 18 19 1
21 19 20 1
22 20 21 1
23 14 22 1
24 22 23 1
25 23 24 1
26 24 25 2
27 25 26 1
28 22 26 2
29 23 27 1
30 21 28 1
31 28 29 1
32 29 30 1
33 30 31 1
34 31 32 1
35 21 32 1
|
|---|
