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CHEBI:172944 - cabotegravir

ChEBI IDCHEBI:172944
ChEBI Namecabotegravir
Stars
DefinitionA monocarboxylic acid amide obtained by formal condensation of the carboxy group of (3S,11aR)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxylic acid with the amino group of 2,4-difluorobenzylamine. Used (as its sodium salt) for treatment of HIV-1.
Last Modified20 May 2021
SubmitterR. Stephan
DownloadsMolfile
FormulaC19H17F2N3O5
Net Charge0
Average Mass405.357
Monoisotopic Mass405.11363
SMILES[H][C@@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@@H](C)CO2
InChIInChI=1S/C19H17F2N3O5/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)/t9-,14+/m0/s1
InChIKeyWCWSTNLSLKSJPK-LKFCYVNXSA-N
Wikipedia
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 (CHEBI:172944) has role HIV-1 integrase inhibitor (CHEBI:67268)
cabotegravir (CHEBI:172944) is a difluorobenzene (CHEBI:38582)
cabotegravir (CHEBI:172944) is a monocarboxylic acid amide (CHEBI:29347)
cabotegravir (CHEBI:172944) is a organic heterotricyclic compound (CHEBI:26979)
cabotegravir (CHEBI:172944) is a secondary carboxamide (CHEBI:140325)
cabotegravir (CHEBI:172944) is conjugate acid of cabotegravir(1−) (CHEBI:172947)
Incoming Relation(s)
cabotegravir(1−) (CHEBI:172947) is conjugate base of cabotegravir (CHEBI:172944)
IUPAC Name 
(3S,11aR)-N-(2,4-difluorobenzyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide
INNs  Source
cabotégravirWHO MedNet
cabotegravirWHO MedNet
cabotegravirWHO MedNet
cabotegravirumWHO MedNet
Synonyms  Source
GSK1265744AChemIDplus
GSK 1265744ChemIDplus
S/GSK1265744ChemIDplus
GSK744ChemIDplus
GSK744 LAPChemIDplus
S-265744ChemIDplus
Manual XrefsDatabases
DB11751DrugBank
CabotegravirWikipedia
D10548KEGG DRUG
30829503ChemSpider
Registry NumbersSources
CAS:1051375-10-0ChemIDplus
Citations