TH1217

TH1217 (ZINC1775962367) is a potent and selective dCTPase pyrophosphatase 1 (dCTPase) inhibitor, with an IC50 of 47 nM. TH1217 enhances the cytotoxic effect of cytidine analogues in leukemia cells. TH1217 also could modulate SARS-Cov-2 interactors.

Product information

CAS Number: 1862212-48-3

Molecular Weight: 491.09

Formula: C20H17BCl2N4O6

Synonym:

ZINC1775962367

Chemical Name: 8-{4-[(5,6-dichloro-2-methyl-4-nitro-1H-1,3-benzodiazol-1-yl)methyl]phenyl}-4-methyl-2,6-dioxo-hexahydro-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-4-ium-8-uide

Smiles: CC1=NC2=C(C(Cl)=C(Cl)C=C2N1CC1C=CC(=CC=1)[B-]12OC(=O)C[N+]1(C)CC(=O)O2)[N+]([O-])=O

InChiKey: HWFRCQHNILGMLL-UHFFFAOYSA-N

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

Technical Data

Appearance: Solid Power

Purity: ≥98% (or refer to the Certificate of Analysis)

Solubility: To be determined

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical or refer to Certificate of Analysis

Storage Condition: Dry, dark and -20 ^oC for 1 year or refer to the Certificate of Analysis.

Shelf Life: ≥12 months if stored properly.

Stock Solution Storage: 0 - 4 ^oC for 1 month or refer to the Certificate of Analysis.

Drug Formulation: To be determined

HS Tariff Code: 382200

How to use

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.

References:

1. Llona-Minguez S, et, al. Discovery of the First Potent and Selective Inhibitors of Human dCTP Pyrophosphatase 1. Med Chem. 2016 Feb 11; 59(3): 1140-1148.
2. Gordon DE, et, al. A SARS-CoV-2-Human Protein-Protein Interaction Map Reveals Drug Targets and Potential Drug-Repurposing. bioRxiv. 2020 Mar 22; 2020.03.22.002386.

Products are for research use only. Not for human use.