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CHEBI:72289 - elvitegravir

Default Structure
ChEBI IDCHEBI:72289
ChEBI Nameelvitegravir
Stars
DefinitionA quinolinemonocarboxylic acid that is 7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid substited at position 1 by a 1-hydroxy-3-methylbutan-2-yl group and at position 6 by a 3-chloro-2-fluorobenzyl group (the S-enantiomer). It is used in combination therapy for the treatment of HIV-1 infection.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC23H23ClFNO5
Net Charge0
Average Mass447.890
Monoisotopic Mass447.12488
SMILESCOc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
InChIInChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
InChIKeyJUZYLCPPVHEVSV-LJQANCHMSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
HIV-1 integrase inhibitor  An inhibitor of HIV-1 integrase, an enzyme required for the integration of the genetic material of the retrovirus into the DNA of the infected cells.
ChEBI Ontology
Outgoing Relation(s)
elvitegravir (CHEBI:72289) has role HIV-1 integrase inhibitor (CHEBI:67268)
elvitegravir (CHEBI:72289) is a aromatic ether (CHEBI:35618)
elvitegravir (CHEBI:72289) is a monochlorobenzenes (CHEBI:83403)
elvitegravir (CHEBI:72289) is a organofluorine compound (CHEBI:37143)
elvitegravir (CHEBI:72289) is a quinolinemonocarboxylic acid (CHEBI:26512)
elvitegravir (CHEBI:72289) is a quinolone (CHEBI:23765)
Incoming Relation(s)
Genvoya (CHEBI:90922) has part elvitegravir (CHEBI:72289)
IUPAC Name 
6-(3-chloro-2-fluorobenzyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
INNs  Source
elvitegravirWHO MedNet
elvitegravirWHO MedNet
elvitégravirWHO MedNet
elvitegravirumWHO MedNet
Synonyms  Source
GS 9137ChemIDplus
GS-9137KEGG DRUG
Manual XrefsDatabases
4300DrugCentral
D06677KEGG DRUG
ElvitegravirWikipedia
LSM-5647LINCS
WO2009089263Patent
WO2010137032Patent
WO2011004389Patent
Registry NumbersSources
Reaxys:10609264Reaxys
CAS:697761-98-1KEGG DRUG
CAS:697761-98-1ChemIDplus
Citations