The Drug-Drug Interactions Ontology

Last uploaded: February 11, 2016

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Preferred Name	sitagliptin
Synonyms	MK-0431 sitagliptina sitagliptine (3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE sitagliptinum sitagliptin C16H15F6N5O (3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
ID	http://purl.obolibrary.org/obo/CHEBI_40237
ATCCode	A10BH01
CASRN	486460-32-6
DBBrand	januvia xelevia januvia (merck and co.)
DBname	sitagliptin
DBSynonym	sitagliptan mk-0431 sitagliptin phosphate
Definition	A triazolopyrazine that has formula C16H15F6N5O.
has effect	http://purl.obolibrary.org/obo/OAE_0000388 http://purl.obolibrary.org/obo/OAE_0000496 http://purl.obolibrary.org/obo/OAE_0000424 http://purl.obolibrary.org/obo/OAE_0000453 http://purl.obolibrary.org/obo/OAE_0001373 http://purl.obolibrary.org/obo/OAE_0000081 http://purl.obolibrary.org/obo/OAE_0000905 http://purl.obolibrary.org/obo/OAE_0000377 http://purl.obolibrary.org/obo/OAE_0000391 http://purl.obolibrary.org/obo/OAE_0000839 http://purl.obolibrary.org/obo/OAE_0000376 http://purl.obolibrary.org/obo/OAE_0000479 http://purl.obolibrary.org/obo/OAE_0000406 http://purl.obolibrary.org/obo/OAE_0001509 http://purl.obolibrary.org/obo/OAE_0000443 http://purl.obolibrary.org/obo/OAE_0000921 http://purl.obolibrary.org/obo/OAE_0000567 http://purl.obolibrary.org/obo/OAE_0000418 http://purl.obolibrary.org/obo/OAE_0000319 http://purl.obolibrary.org/obo/OAE_0000967 http://purl.obolibrary.org/obo/OAE_0000412 http://purl.obolibrary.org/obo/OAE_0000317 http://purl.obolibrary.org/obo/OAE_0000600 http://purl.obolibrary.org/obo/OAE_0000403 http://purl.obolibrary.org/obo/OAE_0000646 http://purl.obolibrary.org/obo/OAE_0000601 http://purl.obolibrary.org/obo/OAE_0000375 http://purl.obolibrary.org/obo/OAE_0000300 http://purl.obolibrary.org/obo/OAE_0000353 http://purl.obolibrary.org/obo/OAE_0000551 http://purl.obolibrary.org/obo/OAE_0000455 http://purl.obolibrary.org/obo/OAE_0001234 http://purl.obolibrary.org/obo/OAE_0000498 http://purl.obolibrary.org/obo/OAE_0000084 http://purl.obolibrary.org/obo/OAE_0001461 http://purl.obolibrary.org/obo/OAE_0001057 http://purl.obolibrary.org/obo/OAE_0001515 http://purl.obolibrary.org/obo/OAE_0000584 http://purl.obolibrary.org/obo/OAE_0002206 http://purl.obolibrary.org/obo/OAE_0001363 http://purl.obolibrary.org/obo/OAE_0000414 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_0000344 http://purl.obolibrary.org/obo/OAE_0000460 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_0000022 http://purl.obolibrary.org/obo/OAE_0000385 http://purl.obolibrary.org/obo/OAE_0000602 http://purl.obolibrary.org/obo/OAE_0000336 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_0000374 http://purl.obolibrary.org/obo/OAE_0000242 http://purl.obolibrary.org/obo/OAE_0000211 http://purl.obolibrary.org/obo/OAE_0000462 http://purl.obolibrary.org/obo/OAE_0000358 http://purl.obolibrary.org/obo/OAE_0000402 http://purl.obolibrary.org/obo/OAE_0000304
has pharmacological target	http://purl.obolibrary.org/obo/dinto_2272
has role	http://purl.obolibrary.org/obo/CHEBI_68612 http://purl.obolibrary.org/obo/CHEBI_35526 http://purl.obolibrary.org/obo/CHEBI_60258 http://purl.obolibrary.org/obo/CHEBI_48353
InChI	InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
InChIKey	InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N
inhibits	http://purl.obolibrary.org/obo/dinto_2272
is metabolised by	http://purl.obolibrary.org/obo/dinto_0901 http://purl.obolibrary.org/obo/dinto_1221
is transported by	http://purl.obolibrary.org/obo/dinto_1440
label	sitagliptin
may interact with	http://purl.obolibrary.org/obo/dinto_DB00052
prefixIRI	obo2:CHEBI_40237
prefLabel	sitagliptin
SMILES	N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
Synonym	MK-0431 sitagliptina sitagliptine (3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE sitagliptinum sitagliptin C16H15F6N5O (3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
xref	National Drug Code Directory:0006-0221-31 Wikipedia:Sitagliptin ChEBI:40237 CiteXplore:24041927 ChemSpider:3571948 CiteXplore:23927568 CiteXplore:23286208 RxList:http://www.rxlist.com/cgi/generic/januvia.htm CASRN:486460-32-6 Beilstein:9962060 PharmGKB:PA164748978 Drugs.com:http://www.drugs.com/cdi/sitagliptin.html BindingDB:13513 KEGG DRUG:D08516 PubChem Substance:46505822 Wikipedia:http://en.wikipedia.org/wiki/Sitagliptin CiteXplore:23331339 DrugBank:DB01261 Reaxys:9962060 PubChem Compound:4369359 CiteXplore:24039399 PDBeChem:715 CiteXplore:23432786 CiteXplore:23489256 PDB:715 HMDB:HMDB15390 ChEMBL:463589
subClassOf	http://purl.obolibrary.org/obo/dinto_000055

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Mapping To	Ontology	Source
http://purl.obolibrary.org/obo/CHEBI_40237	CHEBI	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_40237	PDRO	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_40237	BERO	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_40237	BIOMODELS	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_40237	DRON	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_40237	NIFSTD	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_40237	CHEBI	LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#C496398	RH-MESH	LOOM
http://www.drugbank.ca/drugs/DB01261	FTC	LOOM
http://purl.bioontology.org/ontology/SNOMEDCT/423307000	SNOMEDCT	LOOM
http://purl.jp/bio/4/id/200906039748025960	IOBC	LOOM
http://purl.obolibrary.org/obo/NCIT_C73838	BERO	LOOM
https://go.drugbank.com/drugs/DB01261	MDM	LOOM
http://purl.bioontology.org/ontology/NDDF/011790	NDDF	LOOM
http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C73838	NCIT	LOOM
https://bioportal.bioontology.org/ontologies/DMTO.owl#DMTO_0001553	MIDO	LOOM
http://purl.bioontology.org/ontology/NDFRT/N0000176069	NDFRT	LOOM
http://purl.bioontology.org/ontology/VANDF/4025780	VANDF	LOOM
http://mimi.case.edu/ontologies/2009/9/DrugOntology#sitagliptin	SDO	LOOM
http://purl.bioontology.org/ontology/RXNORM/593411	RXNORM	LOOM
http://purl.obolibrary.org/obo/CHEBI_40237	PDRO	LOOM
http://purl.obolibrary.org/obo/CHEBI_40237	BERO	LOOM
http://purl.obolibrary.org/obo/CHEBI_40237	BIOMODELS	LOOM
http://purl.obolibrary.org/obo/CHEBI_40237	DRON	LOOM
http://purl.obolibrary.org/obo/CHEBI_40237	NIFSTD	LOOM
http://purl.bioontology.org/ontology/ATC/A10BH01	ATC	LOOM
http://stirdf.jst.go.jp/id/200907060206373264	IOBC	LOOM