CHEBI:172948 - cabotegravir sodium

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ChEBI Name cabotegravir sodium
ChEBI ID CHEBI:172948
Definition An organic sodium salt that is the monosodium salt of cabotegravir. Used for treatment of HIV-1.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C19H16F2N3O5.Na
Net Charge 0
Average Mass 427.340
Monoisotopic Mass 427.09557
InChI InChI=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
InChIKey AEZBWGMXBKPGFP-KIUAEZIZSA-M
SMILES [Na+].[H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C([O-])=C3C(=O)N1[C@@H](C)CO2
Roles Classification
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.
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ChEBI Ontology
Outgoing 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 Sources
GSK 1265744B ChEBI
GSK-1265744B ChemIDplus
GSK1265744B ChemIDplus
S 265744B ChemIDplus
S-265744B ChemIDplus
Brand Name Source
Vocabria KEGG DRUG
Manual Xrefs Databases
32702138 ChemSpider
D10549 KEGG DRUG
DBSALT002064 DrugBank
View more database links
Registry Number Type Source
1051375-13-3 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
32856172 PubMed citation Europe PMC
33439592 PubMed citation Europe PMC
33439593 PubMed citation Europe PMC
33443991 PubMed citation Europe PMC
33821887 PubMed citation Europe PMC
Last Modified
20 May 2021