CHEBI:72289 - elvitegravir

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name elvitegravir
ChEBI ID CHEBI:72289
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Wikipedia License
Waiting for wikipedia content
Read full article at Wikipedia
Formula C23H23ClFNO5
Net Charge 0
Average Mass 447.88400
Monoisotopic Mass 447.125
InChI InChI=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
InChIKey JUZYLCPPVHEVSV-LJQANCHMSA-N
SMILES COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
elvitegravir WHO MedNet
elvitegravir WHO MedNet
elvitégravir WHO MedNet
elvitegravirum WHO MedNet
Synonyms Sources
GS 9137 ChemIDplus
GS-9137 KEGG DRUG
Database Links Databases
4300 DrugCentral
D06677 KEGG DRUG
Elvitegravir Wikipedia
LSM-5647 LINCS
WO2009089263 Patent
WO2010137032 Patent
WO2011004389 Patent
View more database links
Registry Numbers Types Sources
10609264 Reaxys Registry Number Reaxys
697761-98-1 CAS Registry Number ChemIDplus
697761-98-1 CAS Registry Number KEGG DRUG
Citations Waiting for Citations Types Sources
20040702 PubMed citation Europe PMC
21044030 PubMed citation Europe PMC
21505303 PubMed citation Europe PMC
22015077 PubMed citation Europe PMC
22197635 PubMed citation Europe PMC
22256860 PubMed citation Europe PMC
22321026 PubMed citation Europe PMC
22347806 PubMed citation Europe PMC
22571404 PubMed citation Europe PMC
22766666 PubMed citation Europe PMC
22789987 PubMed citation Europe PMC
22886031 PubMed citation Europe PMC
22992351 PubMed citation Europe PMC
23028968 PubMed citation Europe PMC
23114768 PubMed citation Europe PMC
23123342 PubMed citation Europe PMC
23136357 PubMed citation Europe PMC
23231029 PubMed citation Europe PMC
23253887 PubMed citation Europe PMC
23337366 PubMed citation Europe PMC
23341902 PubMed citation Europe PMC
23372110 PubMed citation Europe PMC
Last Modified
22 February 2017