| Entry |
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| Name |
Rolapitant hydrochloride (USAN)
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| Formula |
C25H26F6N2O2. HCl. H2O
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| Exact mass |
554.1771
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| Mol weight |
554.9528
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| Structure |
     |
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| Activity |
Prevention of nausea and vomiting
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| Target |
tachykinin receptor 1 / neurokinin-1 receptor antagonist [HSA: 6869] [KO: K04222] |
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| Pathway |
hsa04020 Calcium signaling pathway
hsa04080 Neuroactive ligand-receptor interaction | |
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| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Tachykinin / neurokinin
tachykinin receptor 1 / neurokinin-1 receptor [HSA:6869] [KO:K04222]
Rolapitant
D08988 Rolapitant hydrochloride (USAN)
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| Other DBs |
CAS: 914462-92-3 PubChem: LigandBox: |
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| KCF data |
ATOM 37
1 C8x C 21.5600 -22.5400
2 C8y C 21.5600 -21.1400
3 C8x C 22.7500 -20.4400
4 C8y C 23.9400 -21.1400
5 C8x C 23.9400 -22.5400
6 C8y C 22.7500 -23.2400
7 C1d C 22.7500 -24.6400
8 X F 22.7500 -26.0400
9 X F 21.3500 -24.6400
10 X F 24.0800 -24.6400
11 C1d C 25.2000 -20.4400
12 X F 26.3900 -19.7400
13 X F 24.5000 -19.2500
14 X F 25.9000 -21.7000
15 C1c C 20.3000 -20.4400
16 O2a O 19.1100 -21.1400
17 C1b C 17.9200 -20.4400
18 C1z C 16.6600 -21.1400
19 C8y C 15.4700 -20.4400
20 N1x N 17.9200 -21.9100
21 C1x C 17.9200 -23.3100
22 C1z C 16.7300 -24.0100
23 C1x C 15.4700 -23.2400
24 C1x C 15.4700 -21.8400
25 C1x C 17.8500 -24.7800
26 C1x C 17.4300 -26.1100
27 C5x C 16.0300 -26.1100
28 N1x N 15.5400 -24.7800
29 O5x O 15.1900 -27.2300
30 C8x C 14.2100 -21.2100
31 C8x C 13.0200 -20.5100
32 C8x C 13.0200 -19.1100
33 C8x C 14.2800 -18.4100
34 C8x C 15.4700 -19.1100
35 C1a C 20.3000 -19.1100
36 X Cl 30.5900 -23.2400
37 O0 O 34.1600 -23.3100
BOND 38
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 6 7 1
8 7 8 1
9 7 9 1
10 7 10 1
11 4 11 1
12 11 12 1
13 11 13 1
14 11 14 1
15 2 15 1
16 15 16 1
17 16 17 1
18 17 18 1
19 18 19 1 #Up
20 18 20 1
21 20 21 1
22 21 22 1
23 22 23 1
24 23 24 1
25 18 24 1
26 22 25 1 #Up
27 25 26 1
28 26 27 1
29 27 28 1
30 22 28 1
31 27 29 2
32 19 30 2
33 30 31 1
34 31 32 2
35 32 33 1
36 33 34 2
37 19 34 1
38 15 35 1 #Down
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