The Drug-Drug Interactions Ontology

Last uploaded: February 11, 2016
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Preferred Name

aprepitant
Synonyms

aprepitantum

3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one

aprepitant

3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

C23H21F7N4O3

5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
ID

http://purl.obolibrary.org/obo/CHEBI_499361
AHFScode

56:22.92
ATCCode

A04AD12
binds

http://purl.obolibrary.org/obo/dinto_2058

http://purl.obolibrary.org/obo/dinto_2990

http://purl.obolibrary.org/obo/dinto_0291

http://purl.obolibrary.org/obo/dinto_0901

http://purl.obolibrary.org/obo/dinto_1956

http://purl.obolibrary.org/obo/dinto_0617

http://purl.obolibrary.org/obo/dinto_2651
blocks

http://purl.obolibrary.org/obo/dinto_0617
CASRN

170729-80-3
DBBrand

emend
DBname

aprepitant
DBSynonym

mk-869

mk-0517
Definition

A morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors.
has effect

http://purl.obolibrary.org/obo/OAE_0000388

http://purl.obolibrary.org/obo/OAE_0000453

http://purl.obolibrary.org/obo/OAE_0001373

http://purl.obolibrary.org/obo/OAE_0000597

http://purl.obolibrary.org/obo/OAE_0000081

http://purl.obolibrary.org/obo/OAE_0001505

http://purl.obolibrary.org/obo/OAE_0000557

http://purl.obolibrary.org/obo/OAE_0000377

http://purl.obolibrary.org/obo/OAE_0000902

http://purl.obolibrary.org/obo/OAE_0000839

http://purl.obolibrary.org/obo/OAE_0000218

http://purl.obolibrary.org/obo/OAE_0000376

http://purl.obolibrary.org/obo/OAE_0000617

http://purl.obolibrary.org/obo/OAE_0001744

http://purl.obolibrary.org/obo/OAE_0001387

http://purl.obolibrary.org/obo/OAE_0000650

http://purl.obolibrary.org/obo/OAE_0000561

http://purl.obolibrary.org/obo/OAE_0000443

http://purl.obolibrary.org/obo/OAE_0000308

http://purl.obolibrary.org/obo/OAE_0000415

http://purl.obolibrary.org/obo/OAE_0000545

http://purl.obolibrary.org/obo/OAE_0000418

http://purl.obolibrary.org/obo/OAE_0001393

http://purl.obolibrary.org/obo/OAE_0000021

http://purl.obolibrary.org/obo/OAE_0001448

http://purl.obolibrary.org/obo/OAE_0001064

http://purl.obolibrary.org/obo/OAE_0000317

http://purl.obolibrary.org/obo/OAE_0000333

http://purl.obolibrary.org/obo/OAE_0000382

http://purl.obolibrary.org/obo/OAE_0000250

http://purl.obolibrary.org/obo/OAE_0000310

http://purl.obolibrary.org/obo/OAE_0000050

http://purl.obolibrary.org/obo/OAE_0001288

http://purl.obolibrary.org/obo/OAE_0000608

http://purl.obolibrary.org/obo/OAE_0000403

http://purl.obolibrary.org/obo/OAE_0000861

http://purl.obolibrary.org/obo/OAE_0000375

http://purl.obolibrary.org/obo/OAE_0000300

http://purl.obolibrary.org/obo/OAE_0001340

http://purl.obolibrary.org/obo/OAE_0000551

http://purl.obolibrary.org/obo/OAE_0000895

http://purl.obolibrary.org/obo/OAE_0000455

http://purl.obolibrary.org/obo/OAE_0000498

http://purl.obolibrary.org/obo/OAE_0000943

http://purl.obolibrary.org/obo/OAE_0000084

http://purl.obolibrary.org/obo/OAE_0001068

http://purl.obolibrary.org/obo/OAE_0001142

http://purl.obolibrary.org/obo/OAE_0000400

http://purl.obolibrary.org/obo/OAE_0000643

http://purl.obolibrary.org/obo/OAE_0002206

http://purl.obolibrary.org/obo/OAE_0000414

http://purl.obolibrary.org/obo/OAE_0000607

http://purl.obolibrary.org/obo/OAE_0000355

http://purl.obolibrary.org/obo/OAE_0000038

http://purl.obolibrary.org/obo/OAE_0001164

http://purl.obolibrary.org/obo/OAE_0000968

http://purl.obolibrary.org/obo/OAE_0000034

http://purl.obolibrary.org/obo/OAE_0000166

http://purl.obolibrary.org/obo/OAE_0000344

http://purl.obolibrary.org/obo/OAE_0000917

http://purl.obolibrary.org/obo/OAE_0000343

http://purl.obolibrary.org/obo/OAE_0000536

http://purl.obolibrary.org/obo/OAE_0000647

http://purl.obolibrary.org/obo/OAE_0000505

http://purl.obolibrary.org/obo/OAE_0000385

http://purl.obolibrary.org/obo/OAE_0000185

http://purl.obolibrary.org/obo/OAE_0000602

http://purl.obolibrary.org/obo/OAE_0001217

http://purl.obolibrary.org/obo/OAE_0000396

http://purl.obolibrary.org/obo/OAE_0000390

http://purl.obolibrary.org/obo/OAE_0000362

http://purl.obolibrary.org/obo/OAE_0000296

http://purl.obolibrary.org/obo/OAE_0000501

http://purl.obolibrary.org/obo/OAE_0000374

http://purl.obolibrary.org/obo/OAE_0000881

http://purl.obolibrary.org/obo/OAE_0000211

http://purl.obolibrary.org/obo/OAE_0000358

http://purl.obolibrary.org/obo/OAE_0000618

http://purl.obolibrary.org/obo/OAE_0000402
has pharmacological target

http://purl.obolibrary.org/obo/dinto_0617
has role

http://purl.obolibrary.org/obo/CHEBI_49110

http://purl.obolibrary.org/obo/CHEBI_50919

http://purl.obolibrary.org/obo/CHEBI_55350

http://purl.obolibrary.org/obo/CHEBI_55351

http://purl.obolibrary.org/obo/CHEBI_35469
InChI

InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
InChIKey

InChIKey=ATALOFNDEOCMKK-OITMNORJSA-N
induces

http://purl.obolibrary.org/obo/dinto_2058
inhibits

http://purl.obolibrary.org/obo/dinto_2058

http://purl.obolibrary.org/obo/dinto_2990

http://purl.obolibrary.org/obo/dinto_0291

http://purl.obolibrary.org/obo/dinto_0901

http://purl.obolibrary.org/obo/dinto_1956
is metabolised by

http://purl.obolibrary.org/obo/dinto_2651

http://purl.obolibrary.org/obo/dinto_2990

http://purl.obolibrary.org/obo/dinto_0291

http://purl.obolibrary.org/obo/dinto_0901

http://purl.obolibrary.org/obo/dinto_1956
is substrate of

http://purl.obolibrary.org/obo/dinto_2651

http://purl.obolibrary.org/obo/dinto_2990

http://purl.obolibrary.org/obo/dinto_0291

http://purl.obolibrary.org/obo/dinto_0901

http://purl.obolibrary.org/obo/dinto_1956
label

aprepitant
may interact with

http://purl.obolibrary.org/obo/dinto_DB00683

http://purl.obolibrary.org/obo/CHEBI_8212

http://purl.obolibrary.org/obo/CHEBI_5864

http://purl.obolibrary.org/obo/CHEBI_41879

http://purl.obolibrary.org/obo/CHEBI_32250

http://purl.obolibrary.org/obo/CHEBI_8107

http://purl.obolibrary.org/obo/CHEBI_45863

http://purl.obolibrary.org/obo/dinto_DB00541

http://purl.obolibrary.org/obo/CHEBI_4672

http://purl.obolibrary.org/obo/CHEBI_4888

http://purl.obolibrary.org/obo/CHEBI_101278

http://purl.obolibrary.org/obo/CHEBI_4911

http://purl.obolibrary.org/obo/dinto_DB00532

http://purl.obolibrary.org/obo/dinto_DB00342

http://purl.obolibrary.org/obo/CHEBI_53766

http://purl.obolibrary.org/obo/CHEBI_7494

http://purl.obolibrary.org/obo/CHEBI_133809

http://purl.obolibrary.org/obo/dinto_DB01285

http://purl.obolibrary.org/obo/dinto_DB01167

http://purl.obolibrary.org/obo/dinto_DB00570

http://purl.obolibrary.org/obo/dinto_DB01357

http://purl.obolibrary.org/obo/CHEBI_9654

http://purl.obolibrary.org/obo/dinto_DB00582

http://purl.obolibrary.org/obo/dinto_DB01361

http://purl.obolibrary.org/obo/CHEBI_2611

http://purl.obolibrary.org/obo/CHEBI_3387

http://purl.obolibrary.org/obo/CHEBI_3720

http://purl.obolibrary.org/obo/CHEBI_3732

http://purl.obolibrary.org/obo/CHEBI_480999

http://purl.obolibrary.org/obo/CHEBI_9622

http://purl.obolibrary.org/obo/CHEBI_6888

http://purl.obolibrary.org/obo/CHEBI_9398

http://purl.obolibrary.org/obo/CHEBI_10033

http://purl.obolibrary.org/obo/dinto_DB00762

http://purl.obolibrary.org/obo/dinto_DB00199

http://purl.obolibrary.org/obo/dinto_DB00977

http://purl.obolibrary.org/obo/CHEBI_4513

http://purl.obolibrary.org/obo/dinto_DB00503

http://purl.obolibrary.org/obo/dinto_DB01320

http://purl.obolibrary.org/obo/dinto_DB01026

http://purl.obolibrary.org/obo/CHEBI_2896

http://purl.obolibrary.org/obo/CHEBI_28077

http://purl.obolibrary.org/obo/CHEBI_9674

http://purl.obolibrary.org/obo/dinto_DB00220

http://purl.obolibrary.org/obo/dinto_DB00976

http://purl.obolibrary.org/obo/CHEBI_45783
modulates

http://purl.obolibrary.org/obo/dinto_0617
prefixIRI

obo2:CHEBI_499361
prefLabel

aprepitant
SMILES

C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
Synonym

aprepitantum

3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one

aprepitant

3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

C23H21F7N4O3

5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
xref

National Drug Code Directory:0006-0461-02

CiteXplore:22141732

PharmGKB:PA164747039

HMDB:HMDB14811

CiteXplore:21415280

DrugBank:170729-80-3

CiteXplore:23370141

Beilstein:8096869

CiteXplore:22260216

Reaxys:8096869

Wikipedia:Aprepitant

CiteXplore:23062719

CiteXplore:23560185

Wikipedia:http://en.wikipedia.org/wiki/Aprepitant

CiteXplore:22187110

Drugs.com:http://www.drugs.com/cdi/aprepitant.html

ChEBI:499361

DrugBank:DB00673

CiteXplore:23191934

CiteXplore:22995650

KEGG DRUG:D02968

CASRN:170729-80-3

RxList:http://www.rxlist.com/cgi/generic3/emend.htm
subClassOf

http://purl.obolibrary.org/obo/dinto_000055
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Delete Mapping To Ontology Source
http://purl.obolibrary.org/obo/CHEBI_499361 PDRO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_499361 CHEBI SAME_URI
http://purl.obolibrary.org/obo/CHEBI_499361 COVID-19 SAME_URI
http://purl.obolibrary.org/obo/CHEBI_499361 BERO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_499361 DDSS SAME_URI
http://purl.obolibrary.org/obo/CHEBI_499361 BIOMODELS SAME_URI
http://purl.obolibrary.org/obo/CHEBI_499361 DRON SAME_URI
http://www.drugbank.ca/drugs/DB00673 FTC LOOM
http://purl.bioontology.org/ontology/RXNORM/358255 RXNORM LOOM
http://purl.obolibrary.org/obo/DRON_00018691 ODNAE LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#C114556 RH-MESH LOOM
http://purl.obolibrary.org/obo/CHEBI_499361 PDRO LOOM
http://purl.obolibrary.org/obo/CHEBI_499361 CHEBI LOOM
http://purl.obolibrary.org/obo/CHEBI_499361 COVID-19 LOOM
http://purl.obolibrary.org/obo/CHEBI_499361 BERO LOOM
http://purl.obolibrary.org/obo/CHEBI_499361 DDSS LOOM
http://purl.obolibrary.org/obo/CHEBI_499361 BIOMODELS LOOM
http://purl.obolibrary.org/obo/CHEBI_499361 DRON LOOM
http://purl.jp/bio/4/id/200906072484902990 IOBC LOOM
http://www.phoc.org.cn/pmo/class/PMO_00025243 PMAPP-PMO LOOM
http://purl.bioontology.org/ontology/NDDF/009926 NDDF LOOM
http://purl.bioontology.org/ontology/VANDF/4021391 VANDF LOOM
http://purl.obolibrary.org/obo/NCIT_C49173 BERO LOOM
http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C49173 NCIT LOOM
http://evs.nci.nih.gov/ftp1/NDF-RT/NDF-RT.owl#N0000148809 ODAE LOOM
https://go.drugbank.com/drugs/DB00673 MDM LOOM
http://stirdf.jst.go.jp/id/200907069766988695 IOBC LOOM
http://purl.bioontology.org/ontology/MESH/D000077608 MESH LOOM
http://purl.bioontology.org/ontology/NDFRT/N0000148809 NDFRT LOOM
http://purl.bioontology.org/ontology/ATC/A04AD12 ATC LOOM
http://purl.bioontology.org/ontology/SNOMEDCT/409205009 SNOMEDCT LOOM
http://purl.bioontology.org/ontology/PDQ/CDR0000454517 PDQ LOOM