HHS-0701 is a sulfur triazole exchange (SuTEx) ligand and a potent inhibitor of tyrosine-responsive prostaglandin reductase 2 (PTGR2). HHS-0701 blocks PTGR2 metabolism of the lipid substrate 15-Keto-PGE2.SuTEx ligand. HHS-0701 works as a cell activity inhibitor and blocks the biochemical activity of prostaglandin reductase 2 (PTGR2).

Physicochemical Properties

Molecular Formula	C20H20N4O3S
Molecular Weight	396.462802886963
Exact Mass	396.13
Elemental Analysis	C, 60.59; H, 5.08; N, 14.13; O, 12.11; S, 8.09
CAS #	2851993-91-2
PubChem CID	155925911
Appearance	Off-white to light yellow solid powder
LogP	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	28
Complexity	628
Defined Atom Stereocenter Count	0
SMILES	S(N1N=CN=C1)(C1C=CC(C(N2CCC(C3C=CC=CC=3)CC2)=O)=CC=1)(=O)=O
InChi Key	LLBIFOHOSLRVRY-UHFFFAOYSA-N
InChi Code	InChI=1S/C20H20N4O3S/c25-20(23-12-10-17(11-13-23)16-4-2-1-3-5-16)18-6-8-19(9-7-18)28(26,27)24-15-21-14-22-24/h1-9,14-15,17H,10-13H2
Chemical Name	(4-((1H-1,2,4-triazol-1-yl)sulfonyl)phenyl)(4-phenylpiperidin-1-yl)methanone
Synonyms	HHS-0701; HHS 0701; HHS0701;
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: This product is not stable in solution, please use freshly prepared working solution for optimal results.
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

ln Vitro	When recombinant PTGR2-overexpressing HEK293T cells are treated with HHS-0701 (0.1, 0.25, 0.5, 1, 2.5, 5, 10, 25 μM; 2 hours), centrally centered labeling foam is produced [1].
References	[1]. Discovery of a Cell-Active SuTEx Ligand of Prostaglandin Reductase 2. Chembiochem. 2021 Jun 15;22(12):2134-2139.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~252.23 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (5.25 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.08 mg/mL (5.25 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.08 mg/mL (5.25 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.5223 mL	12.6116 mL	25.2232 mL
	5 mM	0.5045 mL	2.5223 mL	5.0446 mL
	10 mM	0.2522 mL	1.2612 mL	2.5223 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.