CHEBI:172961 - bictegravir sodium

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name bictegravir sodium
ChEBI ID CHEBI:172961
Definition An organic sodium salt that is the monosodium salt of bictegravir. Used for treatment of HIV-1.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C21H17F3N3O5.Na
Net Charge 0
Average Mass 471.368
Monoisotopic Mass 471.10180
InChI InChI=1S/C21H18F3N3O5.Na/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28;/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30);/q;+1/p-1/t10-,11+,16+;/m0./s1
InChIKey WJNFBIVCQMPPJC-FQYDJHLKSA-M
SMILES [Na+].[H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C([O-])C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F
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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing bictegravir sodium (CHEBI:172961) has part bictegravir(1−) (CHEBI:172960)
bictegravir sodium (CHEBI:172961) has role HIV-1 integrase inhibitor (CHEBI:67268)
bictegravir sodium (CHEBI:172961) is a organic sodium salt (CHEBI:38700)
IUPAC Name
sodium (2R,5S,13aR)-7,9-dioxo-10-[(2,4,6-trifluorobenzyl)carbamoyl]-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepin-8-olate
Manual Xrefs Databases
48772870 ChemSpider
D10910 KEGG DRUG
DBSALT002077 DrugBank
View more database links
Registry Number Type Source
1807988-02-8 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
30958667 PubMed citation Europe PMC
Last Modified
21 May 2021