| Entry |
|
|---|
| Name |
Itasetron hydrochloride hydrate (JAN) |
|---|
| Formula |
C16H20N4O2. HCl. H2O
|
|---|
| Exact mass |
354.1459
|
|---|
| Mol weight |
354.8318
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Gastrointestinal agent
DG01489 5-HT3-receptor antagonist
DG01762 Antiemetic
|
|---|
| Remark |
|
|---|
| Efficacy |
Anti-emetic, Serotonin 5-HT3 receptor antagonist |
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Interaction |
|
|---|
| Brite |
Drug groups [BR:br08330]
Gastrointestinal agent
DG01489 5-HT3-receptor antagonist
DG01240 Itasetron
D09749 Itasetron hydrochloride hydrate
DG01762 Antiemetic
DG01240 Itasetron
D09749 Itasetron hydrochloride hydrate
Target-based classification of drugs [BR:br08310]
Ion channels
Ligand-gated ion channels
Serotonin
HTR3
D09749 Itasetron hydrochloride hydrate (JAN)
Drug groups [BR:br08330]
Gastrointestinal agent
DG01489 5-HT3-receptor antagonist
DG01240 Itasetron
DG01762 Antiemetic
DG01240 Itasetron
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 24
1 C1x C 19.8800 -20.9300
2 C1x C 20.2300 -19.7400
3 C1y C 21.0700 -20.6500
4 C1y C 21.4200 -19.4600
5 N1y N 20.1600 -18.1300
6 C1x C 22.9600 -20.6500
7 C1x C 22.6800 -19.4600
8 C1y C 24.0100 -21.2100
9 N1b N 25.0600 -22.0500
10 C5a C 26.2500 -22.0500
11 N4y N 26.8800 -21.0000
12 O5a O 26.8800 -23.2400
13 C8y C 28.1400 -21.0000
14 C1a C 19.3900 -16.9400
15 C8y C 28.4900 -19.8800
16 N4x N 27.5100 -19.1100
17 C8y C 26.5300 -19.8800
18 O5x O 25.2000 -19.3900
19 C8x C 29.0500 -22.0500
20 C8x C 30.3800 -21.7700
21 C8x C 30.8000 -20.5800
22 C8x C 29.8200 -19.5300
23 X Cl 32.8300 -19.1100
24 O0 O 33.3200 -20.9300
BOND 25
1 1 2 1
2 1 3 1
3 2 4 1
4 3 5 1
5 3 6 1
6 4 7 1
7 6 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 10 12 2
12 11 13 1
13 4 5 1
14 7 8 1
15 5 14 1
16 13 15 1
17 15 16 1
18 16 17 1
19 11 17 1
20 17 18 2
21 13 19 2
22 19 20 1
23 20 21 2
24 21 22 1
25 15 22 2
|
|---|
