| Entry |
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| Name |
Aprepitant (JAN/USAN/INN);
Emend (TN)
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| Product |
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| Formula |
C23H21F7N4O3
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| Exact mass |
534.1502
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| Mol weight |
534.4267
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| Structure |
     |
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| Activity |
Antiemetic in chemotherapy-induced emesis;
Antidepressant;
Treatment of psychiatric conditions [substance P antagonist [neurokinin NK1 antagonist]]
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| Remark |
Therapeutic category: ATC code: |
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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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| Metabolism |
Enzyme: CYP3A4 [HSA: 1576]
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| Interaction |
CYP inhibition: CYP3A4 [HSA: 1576]
CYP induction: CYP2C9 [HSA: 1559]
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| Brite |
Therapeutic category of drugs in Japan [BR:br08301]
2 Agents affecting individual organs
23 Digestive organ agents
239 Miscellaneous
2391 Antiemetics
D02968 Aprepitant (JAN/USAN/INN)
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
A ALIMENTARY TRACT AND METABOLISM
A04 ANTIEMETICS AND ANTINAUSEANTS
A04A ANTIEMETICS AND ANTINAUSEANTS
A04AD Other antiemetics
A04AD12 Aprepitant
D02968 Aprepitant (JAN/USAN/INN)
USP drug classification [BR:br08302]
Antiemetics
Emetogenic Therapy Adjuncts
Substance P / Neurokinin-1 (NK-1) receptor Antagonist
Aprepitant
D02968 Aprepitant (JAN/USAN/INN)
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]
Aprepitant [ATC:A04AD12]
D02968 Aprepitant (JAN/USAN/INN)
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| Other DBs |
CAS: 170729-80-3 PubChem: DrugBank: LigandBox: NIKKAJI: |
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| KCF data |
ATOM 37
1 C1y C 26.7027 -16.6589
2 C1y C 25.5120 -17.3466
3 C8y C 30.2967 -17.3537
4 C8x C 30.2967 -18.7531
5 C8y C 31.5086 -19.4529
6 C8x C 32.7207 -18.7531
7 C8y C 32.7207 -17.3537
8 C8x C 31.5086 -16.6539
9 C1d C 33.9513 -16.6429
10 C1d C 31.5086 -20.8521
11 X F 31.5086 -22.2516
12 X F 30.0868 -20.8521
13 X F 32.8857 -20.8521
14 X F 35.1632 -15.9432
15 X F 33.2523 -15.4325
16 X F 34.6518 -17.8561
17 C1c C 29.0848 -16.6539
18 O2a O 27.8897 -17.3441
19 C1a C 29.0847 -15.2546
20 O2x O 26.7025 -15.2593
21 C1x C 25.4905 -14.5599
22 C1x C 24.2998 -15.2476
23 N1y N 24.3000 -16.6470
24 C8y C 25.5120 -18.7529
25 C8x C 24.3200 -19.4415
26 C8x C 24.3203 -20.8409
27 C8y C 25.5324 -21.5404
28 C8x C 26.7245 -20.8518
29 C8x C 26.7242 -19.4524
30 X F 25.5326 -22.9515
31 C1b C 23.0670 -17.3537
32 C8y C 21.8550 -16.6539
33 N4x N 21.8548 -15.2314
34 C8y C 20.5018 -14.7919
35 N4x N 19.6658 -15.9428
36 N5x N 20.5020 -17.0936
37 O5x O 20.0727 -13.4727
BOND 40
1 1 2 1
2 3 4 2
3 4 5 1
4 5 6 2
5 6 7 1
6 7 8 2
7 3 8 1
8 7 9 1
9 5 10 1
10 10 11 1
11 10 12 1
12 10 13 1
13 9 14 1
14 9 15 1
15 9 16 1
16 3 17 1
17 17 18 1
18 17 19 1 #Down
19 1 18 1 #Down
20 1 20 1
21 20 21 1
22 21 22 1
23 22 23 1
24 2 23 1
25 2 24 1 #Down
26 24 25 2
27 25 26 1
28 26 27 2
29 27 28 1
30 28 29 2
31 24 29 1
32 27 30 1
33 23 31 1
34 31 32 1
35 32 33 1
36 33 34 1
37 34 35 1
38 35 36 1
39 32 36 2
40 34 37 2
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