| Entry |
|
|---|
| Name |
Rolapitant (USAN/INN);
Varubi (TN) |
|---|
| Formula |
C25H26F6N2O2
|
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| Exact mass |
500.1898
|
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| Mol weight |
500.4766
|
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| Structure |
|
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| Simcomp |
|
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| Class |
Gastrointestinal agent
DG01762 Antiemetic
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
Metabolizing enzyme inhibitor
DG01645 CYP2D6 inhibitor
|
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| Remark |
| Product (DG01868): | D08988<US> |
|
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| Efficacy |
Anti-emetic, Neurokinin NK1 antagonist |
|---|
| Comment |
Prevention of nausea and vomiting
|
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| Target |
|
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| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
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| Metabolism |
Enzyme: CYP3A4 [HSA: 1576]
|
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| Interaction |
CYP inhibition: CYP2D6 [HSA: 1565]
|
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
A ALIMENTARY TRACT AND METABOLISM
A04 ANTIEMETICS AND ANTINAUSEANTS
A04A ANTIEMETICS AND ANTINAUSEANTS
A04AD Other antiemetics
A04AD14 Rolapitant
D10742 Rolapitant (USAN/INN)
Drug groups [BR:br08330]
Gastrointestinal agent
DG01762 Antiemetic
DG01868 Rolapitant
D10742 Rolapitant
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG01868 Rolapitant
D10742 Rolapitant
Metabolizing enzyme inhibitor
DG01645 CYP2D6 inhibitor
DG01868 Rolapitant
D10742 Rolapitant
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Tachykinin
TACR1 (NK1R)
D10742 Rolapitant (USAN/INN)
New drug approvals in Europe [br08329.html]
European public assessment reports (EPAR) authorised medicine
D10742
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D10742
Drug groups [BR:br08330]
Gastrointestinal agent
DG01762 Antiemetic
DG01868 Rolapitant
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG01868 Rolapitant
Metabolizing enzyme inhibitor
DG01645 CYP2D6 inhibitor
DG01868 Rolapitant
|
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| Other DBs |
|
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| KCF data |
ATOM 35
1 C8x C 20.5214 -15.9009
2 C8y C 20.5214 -14.4999
3 C8x C 21.7122 -13.7994
4 C8y C 22.9030 -14.4999
5 C8x C 22.9030 -15.9009
6 C8y C 21.7122 -16.6014
7 C1d C 21.7122 -18.0023
8 X F 21.7122 -19.4033
9 X F 20.3112 -18.0023
10 X F 23.0431 -18.0023
11 C1d C 24.1639 -13.7994
12 X F 25.3547 -13.0990
13 X F 23.4634 -12.6086
14 X F 24.8643 -15.0603
15 C1c C 19.2605 -13.7994
16 O2a O 18.0697 -14.4999
17 C1b C 16.8789 -13.7994
18 C1z C 15.6180 -14.4999
19 C8y C 14.4272 -13.7994
20 N1x N 16.8789 -15.2705
21 C1x C 16.8789 -16.6714
22 C1z C 15.6881 -17.3719
23 C1x C 14.4272 -16.6014
24 C1x C 14.4272 -15.2004
25 C1x C 16.8088 -18.1424
26 C1x C 16.3885 -19.4733
27 C5x C 14.9876 -19.4733
28 N1x N 14.4972 -18.1424
29 O5x O 14.1470 -20.5941
30 C8x C 13.1663 -14.5700
31 C8x C 11.9755 -13.8695
32 C8x C 11.9755 -12.4685
33 C8x C 13.2364 -11.7681
34 C8x C 14.4272 -12.4685
35 C1a C 19.2605 -12.4685
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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