Physicochemical Properties
| Molecular Formula | C18H18N4O2S |
| Molecular Weight | 354.426122188568 |
| Exact Mass | 354.115 |
| CAS # | 482646-13-9 |
| PubChem CID | 1076904 |
| Appearance | White to off-white solid powder |
| LogP | 2.7 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 25 |
| Complexity | 433 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | S(CC(N)=O)C1=NN=C(COC2C=CC=CC=2C)N1C1C=CC=CC=1 |
| InChi Key | DRZJLOOZLBTLAL-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C18H18N4O2S/c1-13-7-5-6-10-15(13)24-11-17-20-21-18(25-12-16(19)23)22(17)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H2,19,23) |
| Chemical Name | 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-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: 230 μM (A2t)[1] |
| ln Vitro | A2ti-2 (compound 7a) is a blocker of protein-protein interactions between annexin A2-S100A10[1]. At 100 μM, A2ti-2 is only 50% effective in reducing HPV16 PsV infection. At 100 μM, HPV16 entrance is reduced by 20% by A2ti-1[2]. |
| 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 (705.36 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (5.87 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 (5.87 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 (5.87 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 | 2.8214 mL | 14.1072 mL | 28.2143 mL | |
| 5 mM | 0.5643 mL | 2.8214 mL | 5.6429 mL | |
| 10 mM | 0.2821 mL | 1.4107 mL | 2.8214 mL |