Bictegravir sodium

Category	HIV Integrase
CAS	1807988-02-8
Description	Bictegravir sodium is a HIV-1 integrase strand transfer inhibitor that is derived from the drug dolutegravir.

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Synonyms	Bictegravir sodium\|1807988-02-8\|Bictegravir (sodium)\|UNII-4L5MP1Y7W7\|4L5MP1Y7W7\|sodium;(1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate\|Bictegravir sodium [USAN]\|Bictegravir sodium (JAN/USAN)\|CHEMBL3989867\|SCHEMBL19991461\|CHEBI:172961\|BCP20910\|HY-17605A\|AC-30681\|CS-0380750\|D10910\|N16970\|A904622\|Q27259952\|GS-9883; GS 9883; GS9883; GS-9883-01; GS9883-01; GS 9883-01\|(2R,5S,13aR)-8-Hydroxy-7,9-dioxo-N-((2,4,6-trifluorophenyl)methyl)-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazepine-10-carboxamide monosodium salt\|2,5-Methanopyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazepine-10-carboxamide, 2,3,4,5,7,9,13,13a-octahydro-8-hydroxy-7,9-dioxo-N-((2,4,6-trifluorophenyl)methyl)-, sodium salt (1:1), (2R,5S,13aR)-\|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\|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
IUPAC Name	sodium;(1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate
Molecular Weight	471.4
Molecular Formula	C21H17F3N3NaO5
Canonical SMILES	C1CC2CC1N3C(O2)CN4C=C(C(=O)C(=C4C3=O)[O-])C(=O)NCC5=C(C=C(C=C5F)F)F.[Na+]
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
Purity	>98.00%
Solubility	DMSO: 2 mg/mL (4.22 mM) Water: Insoluble Ethanol: Insoluble
Appearance	Solid powder
Storage	Powder: -20°C 3 years In solvent: -80°C 2 years
Complexity	919
Exact Mass	471.10179942
In Vitro	Bigravir sodium effectively inhibits HIV-1 replication in both MT-2 and MT-4 cells, EC50s are 1.5 and 2.4 nM, respectively, and the selectivity index (50% cytotoxicity concentration [CC50]/EC50) is ~MT-2 battery and -1500 in MT-4 battery.
Target	HIV-1