Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1437)
Drug Name	Rolapitant hydrochloride
Synonyms	Rolapitant HCl; Rolapitant HCl H2O; Rolapitant hydrochloride; Rolapitant hydrochloride (USAN); Rolapitant hydrochloride [USAN]; SCHEMBL2173125; UNII-57O5S1QSAQ; rolapitant monohydrochloride monohydrate; rolapitant.HCl.H2O; (5S,8S)-8-(((1R)-1-(3,5-bis(Trifluoromethyl)phenyl)ethoxy)methyl)-8-phenyl-1,7-diazaspiro(4.5)decan-2-one monohydrochloride monohydrate; 57O5S1QSAQ; API0014111; BCP15968; CHEBI:90911; CHEMBL3707330; D08988; DTXSID70238570
Indication	Functional nausea/vomiting [ICD11: DD90]			Approved	[1]
Structure
Structure	3D MOL is unavailable		2D MOL
Pharmaceutical Properties	Molecular Weight	555	Topological Polar Surface Area		51.4
	Heavy Atom Count	37	Rotatable Bond Count		5
	Hydrogen Bond Donor Count	4	Hydrogen Bond Acceptor Count		10
Cross-matching ID	PubChem CID 16203739 TTD Drug ID D0CF0Y Formula C25H29ClF6N2O3 Canonical SMILES CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OCC2(CCC3(CCC(=O)N3)CN2)C4=CC=CC=C4.O.Cl InChI 1S/C184H282N50O60S/c1-16-94(10)147(178(289)213-114(52-58-144(257)258)163(274)218-121(73-101-77-195-105-39-24-23-38-103(101)105)168(279)215-116(68-90(2)3)165(276)205-107(41-26-28-61-186)158(269)219-122(75-134(189)243)154(265)198-79-135(244)196-83-139(248)231-63-30-43-129(231)175(286)225-127(87-238)174(285)223-125(85-236)155(266)200-80-136(245)202-96(12)181(292)233-65-32-45-131(233)183(294)234-66-33-46-132(234)182(293)232-64-31-44-130(232)176(287)222-124(84-235)150(190)261)229-170(281)119(71-99-34-19-17-20-35-99)217-166(277)117(69-91(4)5)214-159(270)108(42-29-62-194-184(191)192)212-177(288)146(93(8)9)228-151(262)95(11)203-156(267)111(49-55-141(251)252)208-161(272)112(50-56-142(253)254)209-162(273)113(51-57-143(255)256)210-164(275)115(59-67-295-15)211-160(271)110(47-53-133(188)242)207-157(268)106(40-25-27-60-185)206-172(283)126(86-237)224-167(278)118(70-92(6)7)216-169(280)123(76-145(259)260)220-173(284)128(88-239)226-180(291)149(98(14)241)230-171(282)120(72-100-36-21-18-22-37-100)221-179(290)148(97(13)240)227-138(247)82-199-153(264)109(48-54-140(249)250)204-137(246)81-197-152(263)104(187)74-102-78-193-89-201-102/h17-24,34-39,77-78,89-98,104,106-132,146-149,195,235-241H,16,25-33,40-76,79-88,185-187H2,1-15H3,(H2,188,242)(H2,189,243)(H2,190,261)(H,193,201)(H,196,244)(H,197,263)(H,198,265)(H,199,264)(H,200,266)(H,202,245)(H,203,267)(H,204,246)(H,205,276)(H,206,283)(H,207,268)(H,208,272)(H,209,273)(H,210,275)(H,211,271)(H,212,288)(H,213,289)(H,214,270)(H,215,279)(H,216,280)(H,217,277)(H,218,274)(H,219,269)(H,220,284)(H,221,290)(H,222,287)(H,223,285)(H,224,278)(H,225,286)(H,226,291)(H,227,247)(H,228,262)(H,229,281)(H,230,282)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,191,192,194)/t94-,95-,96-,97+,98+,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,146-,147-,148-,149-/m0/s1 InChIKey GZQWMYVDLCUBQX-WVZIYJGPSA-N

The Metabolic Roadmap of This Drug

The Full List of Drug Metabolites (DM) of This Drug

DM Name	DM ID	PubChem ID	Reaction	DM Level	REF
Rolapitant metabolite M19	DM006127	135390916	Oxidation - Hydrolyzationn	1	[3]

The Full List of Metabolic Reaction (MR) of This Drug

MR ID	Reactant	Product	MR Type	DME	REF
MR006595	Rolapitant hydrochloride	Rolapitant metabolite M19	Oxidation - Hydrolyzationn	CYP3A4	[3]

Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug

DME Name	DME Info	Species	Uniprot ID	EC Number	REF
Cytochrome P450 3A4 (CYP3A4)	DME0001	Homo sapiens	CP3A4_HUMAN	1.14.14.55	[2]

References
1	Rolapitant Hydrochloride was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2	Pharmacokinetic interactions of rolapitant with cytochrome P450 3A substrates in healthy subjects. J Clin Pharmacol. 2019 Apr;59(4):488-499.
3	Absorption, metabolism, and excretion of the antiemetic rolapitant, a selective neurokinin-1 receptor antagonist, in healthy male subjects

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