| Entry |
|
|---|
| Name |
Rocastine hydrochloride (USAN)
|
|---|
| Formula |
C13H19N3OS. HCl. H2O
|
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| Exact mass |
319.1121
|
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| Mol weight |
319.8507
|
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| Structure |
     |
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| Activity |
Antihistaminic
|
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| Target |
|
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| Pathway |
hsa04020 Calcium signaling pathway
hsa04080 Neuroactive ligand-receptor interaction | |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Histamine
H1-receptor [HSA:3269] [KO:K04149]
Rocastine
D05742 Rocastine hydrochloride (USAN)
 |
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| Other DBs |
CAS: 99617-35-3 PubChem: LigandBox: |
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| KCF data |
ATOM 20
1 X Cl 39.0600 -15.3300
2 O0 O 39.5500 -16.9400
3 C2y C 32.1300 -15.8200
4 C8y C 31.2900 -14.7000
5 C8y C 31.6400 -13.3700
6 O2x O 32.9000 -12.8100
7 N1y N 33.5300 -15.8200
8 C1y C 34.1600 -13.4400
9 C1x C 34.4400 -14.7700
10 N5x N 30.5900 -12.3900
11 C8x C 29.2600 -12.8100
12 C8x C 28.9100 -14.1400
13 C8x C 29.9600 -15.1200
14 S0 S 31.5000 -17.0800
15 C1a C 34.2300 -17.0324
16 C1b C 35.2706 -12.5831
17 C1b C 36.4919 -13.3009
18 N1c N 37.7489 -12.5884
19 C1a C 38.9466 -13.2928
20 C1a C 37.7598 -11.2003
BOND 19
1 5 6 1
2 3 7 1
3 6 8 1
4 4 5 1
5 7 9 1
6 3 4 1
7 8 9 1
8 5 10 2
9 10 11 1
10 11 12 2
11 12 13 1
12 4 13 2
13 3 14 2
14 7 15 1
15 8 16 1
16 16 17 1
17 17 18 1
18 18 19 1
19 18 20 1
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