A2ti-1 is a selective, high-affinity inhibitor of the annexin A2/S100A10 heterotetramer (A2t) with IC50 of 24 μM. A2ti-1 specifically disrupts the protein interaction between A2 and S100A10. A2ti-1 protects against human papillomavirus type 16 (HPV16) infection.

Physicochemical Properties

Molecular Formula	C20H22N4O2S
Molecular Weight	382.4793
Exact Mass	382.146
CAS #	570390-00-0
PubChem CID	1431565
Appearance	White to off-white solid powder
LogP	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Heavy Atom Count	27
Complexity	481
Defined Atom Stereocenter Count	0
SMILES	S(C([H])([H])C(N([H])[H])=O)C1=NN=C(C([H])([H])OC2=C([H])C([H])=C([H])C([H])=C2C([H])([H])[H])N1C1=C([H])C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H]
InChi Key	KNQGIFUBCFRGDB-UHFFFAOYSA-N
InChi Code	InChI=1S/C20H22N4O2S/c1-3-15-9-5-6-10-16(15)24-19(22-23-20(24)27-13-18(21)25)12-26-17-11-7-4-8-14(17)2/h4-11H,3,12-13H2,1-2H3,(H2,21,25)
Chemical Name	2-[[4-(2-ethylphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
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
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

Targets	IC50: 24 μM (A2t)[1]
ln Vitro	A2ti-1 (compound 1 b) is a protein-protein interaction blocker that annexin A2-S100A10 [1]. In a dose-dependent way, A2ti-1 (100 μM) diminishes HPV16 PsV infection in HeLa cells for a duration of 72 hours [2]. A2ti-1 (10, 25, 50, 75, 100 μM; 24 hours) substantially and dose-dependently decreased the entry of HPV16 PsV tagged with CFDA-SE into HeLa cells [2].
Cell Assay	Cell Viability Assay[2] Cell Types: HeLa cells Tested Concentrations: 100 μM Incubation Duration: For 72 hrs (hours) Experimental Results: decreased HPV16 PsV infection of HeLa cells in a dose-dependent manner with 100% inhibition of infection observed at 100 μM and similar results were observed in HaCaT cells.
References	[1]. Three-dimensional Pharmacophore Design and Biochemical Screening Identifies Substituted 1,2,4-triazoles as Inhibitors of the Annexin A2-S100A10 Protein Interaction. ChemMedChem. 2012 Aug;7(8):1435-46. [2]. Small Molecule Inhibitors of the Annexin A2 Heterotetramer Prevent Human Papillomavirus Type 16 Infection. J Antimicrob Chemother. 2015;70(6):1686-90.

Solubility Data

Solubility (In Vitro)

DMSO : 250 mg/mL (653.63 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (5.44 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 (5.44 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 (5.44 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	2.6145 mL	13.0726 mL	26.1452 mL
	5 mM	0.5229 mL	2.6145 mL	5.2290 mL
	10 mM	0.2615 mL	1.3073 mL	2.6145 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.