| Entry |
| ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Name | Rolapitant hydrochloride (USAN); Varubi (TN) | ||||||||
| Product | VARUBI (TerSera Therapeutics LLC) | ||||||||
| Formula | C25H26F6N2O2. HCl. H2O | ||||||||
| Exact mass | 554.1771 | ||||||||
| Mol weight | 554.9528 | ||||||||
| Structure |  | ||||||||
| Simcomp | |||||||||
| Class | Gastrointestinal agent DG01762 Antiemetic Metabolizing enzyme substrate DG01633 CYP3A/CYP3A4 substrate DG02913 CYP3A4 substrate Metabolizing enzyme inhibitor DG01645 CYP2D6 inhibitor | ||||||||
| Remark |
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| Efficacy | Anti-emetic, Neurokinin NK1 antagonist | ||||||||
| Comment | Prevention of nausea and vomiting | ||||||||
| Target | TACR1 (NK1R) [HSA:6869] [KO:K04222] | ||||||||
| Pathway |
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| Metabolism | Enzyme: CYP3A4 [HSA:1576] | ||||||||
| Interaction | CYP inhibition: CYP2D6 [HSA:1565] | ||||||||
| 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 D08988 Rolapitant hydrochloride (USAN) <US> USP drug classification [BR:br08302] Antiemetics Emetogenic Therapy Adjuncts Rolapitant D08988 Rolapitant hydrochloride (USAN) Drug groups [BR:br08330] Gastrointestinal agent DG01762 Antiemetic DG01868 Rolapitant D08988 Rolapitant hydrochloride Metabolizing enzyme substrate DG01633 CYP3A/CYP3A4 substrate DG02913 CYP3A4 substrate DG01868 Rolapitant D08988 Rolapitant hydrochloride Metabolizing enzyme inhibitor DG01645 CYP2D6 inhibitor DG01868 Rolapitant D08988 Rolapitant hydrochloride Target-based classification of drugs [BR:br08310] G Protein-coupled receptors Rhodopsin family Tachykinin TACR1 (NK1R) D08988 Rolapitant hydrochloride (USAN) <US> New drug approvals in the USA [br08319.html] New molecular entities and new therapeutic biological products D08988 New drug approvals in the USA, Europe and Japan [br08328.html] Approval dates by FDA, EMA and PMDA D08988 Drug metabolizing enzymes and transporters [br08309.html] Drug metabolizing enzymes D08988 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 | ||||||||
| Other DBs |
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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 |