HIV-1 integrase inhibitor 3

Category	HIV Integrase
CAS	1638504-56-9
Description	HIV-1 integrase inhibitor 3 is an HIV-1 integrase strand transfer (INST) inhibitor with an IC50 of 2.7 nM.

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Synonyms	1,8-Naphthyridine-3-carboxamide, 4-amino-N-[(2,4-difluorophenyl)methyl]-1,2-dihydro-1-hydroxy-6-(5-hydroxypentyl)-2-oxo-; 4-Azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide; 4-Amino-N-(2,4-difluorobenzyl)-1-hydroxy-6-(5-hydroxypentyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
IUPAC Name	4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(5-hydroxypentyl)-2-oxo-1,8-naphthyridine-3-carboxamide
Molecular Weight	432.42
Molecular Formula	C21H22F2N4O4
Canonical SMILES	C1=CC(=C(C=C1F)F)CNC(=O)C2=C(C3=C(N=CC(=C3)CCCCCO)N(C2=O)O)N
InChI	InChI=1S/C21H22F2N4O4/c22-14-6-5-13(16(23)9-14)11-26-20(29)17-18(24)15-8-12(4-2-1-3-7-28)10-25-19(15)27(31)21(17)30/h5-6,8-10,28,31H,1-4,7,11,24H2,(H,26,29)
InChIKey	KDSNFIUIIYYHGI-UHFFFAOYSA-N
Purity	≥95%
Density	1.441±0.06 g/cm3 (Predicted)
Solubility	Soluble in DMSO
Appearance	Solid powder
Storage	Store at -20°C
Complexity	692
Exact Mass	432.16091152
In Vitro	HIV-1 integrase inhibitor 3 (compound 4c) is a HIV-1 integrase strand transfer (INST) inhibitor with an IC50 of 2.7 nM. HIV-1 integrase inhibitor 3 also displays an antiviral inhibitory potency against the Q148H/G140S mutant with an EC50 of 7 nM.
Target	IC50: 2.7 nM (INST)
XLogP3-AA	2.4