EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:172948 - cabotegravir sodium

ChEBI IDCHEBI:172948
ChEBI Namecabotegravir sodium
Stars
DefinitionAn organic sodium salt that is the monosodium salt of cabotegravir. Used for treatment of HIV-1.
Last Modified20 May 2021
SubmitterAdnan
DownloadsMolfile
FormulaC19H16F2N3O5.Na
Net Charge0
Average Mass427.339
Monoisotopic Mass427.09557
SMILES[H][C@@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N1[C@@H](C)CO2.[Na+]
InChIInChI=1S/C19H17F2N3O5.Na/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21;/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27);/q;+1/p-1/t9-,14+;/m0./s1
InChIKeyAEZBWGMXBKPGFP-KIUAEZIZSA-M
Roles Classification
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)
cabotegravir sodium (CHEBI:172948) has part cabotegravir(1−) (CHEBI:172947)
cabotegravir sodium (CHEBI:172948) has role HIV-1 integrase inhibitor (CHEBI:67268)
cabotegravir sodium (CHEBI:172948) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
sodium (3S,11aR)-8-[(2,4-difluorobenzyl)carbamoyl]-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazin-6-olate
Synonyms  Source
GSK1265744BChemIDplus
GSK 1265744BChEBI
S 265744BChemIDplus
GSK-1265744BChemIDplus
S-265744BChemIDplus
Brand Name  Source
VocabriaKEGG DRUG
Manual XrefsDatabases
D10549KEGG DRUG
DBSALT002064DrugBank
32702138ChemSpider
Registry NumbersSources
CAS:1051375-13-3ChemIDplus
Citations