TH 1217

Category	SARS-CoV
CAS	1862212-48-3
Description	TH 1217 is a potent dCTPase pyrophosphatase 1 inhibitor with IC50 value of 47 nM.

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Synonyms	2-[4-[[5,6-Dichloro-2-methyl-4-nitro-1H-benzo[d]-imidazol-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
IUPAC Name	1-[4-[(5,6-dichloro-2-methyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
Molecular Weight	491.09
Molecular Formula	C20H17BCl2N4O6
Canonical SMILES	[B-]12([N+](CC(=O)O1)(CC(=O)O2)C)C3=CC=C(C=C3)CN4C(=NC5=C(C(=C(C=C54)Cl)Cl)[N+](=O)[O-])C
InChI	InChI=1S/C20H17BCl2N4O6/c1-11-24-19-15(7-14(22)18(23)20(19)26(30)31)25(11)8-12-3-5-13(6-4-12)21-27(2,9-16(28)32-21)10-17(29)33-21/h3-7H,8-10H2,1-2H3
InChIKey	HWFRCQHNILGMLL-UHFFFAOYSA-N
Purity	≥98% by HPLC
Solubility	Soluble in DMSO
Appearance	White to off-white (Solid)
Storage	Powder: -20°C: 3 years 4°C: 2 years In solvent: -80°C: 6 months -20°C: 1 month
Complexity	833
Exact Mass	490.0618198
In Vitro	TH1217 (compound 30) inhibits dCTPase and enhances aqueous solubility (>100 μM) and improves plasma stability in vitro(t4h=86%). TH1217 presents suitable mouse microsomal half-lives (109 minutes). TH1217 displays well cell permeability (8.66×10-6/1.30×10-3 cm/s) and CYP inhibition.
Target	IC50: 47 nM (dCTPase)