Physicochemical Properties
| Molecular Formula | C40H49N15O5 |
| Molecular Weight | 819.91456580162 |
| Exact Mass | 819.404 |
| CAS # | 2868261-48-5 |
| PubChem CID | 168006924 |
| Appearance | White to off-white solid powder |
| LogP | 0.9 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 17 |
| Heavy Atom Count | 60 |
| Complexity | 1520 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2C/C=C/CN4C5=C(C=C(C=N5)C(=O)N)N=C4NC(=O)C6=CC(=NN6CC)C)C(=CC(=C3)C(=O)N)OCCCN7CCNCC7 |
| InChi Key | KEKANDJOQLPZHH-BQYQJAHWSA-N |
| InChi Code | InChI=1S/C40H49N15O5/c1-5-54-30(18-24(3)49-54)37(58)47-39-45-28-20-26(34(41)56)22-32(60-17-9-12-51-15-10-43-11-16-51)33(28)52(39)13-7-8-14-53-36-29(21-27(23-44-36)35(42)57)46-40(53)48-38(59)31-19-25(4)50-55(31)6-2/h7-8,18-23,43H,5-6,9-17H2,1-4H3,(H2,41,56)(H2,42,57)(H,45,47,58)(H,46,48,59)/b8-7+ |
| Chemical Name | 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide |
| 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
| ln Vitro | After treating THP-1 cells for 3 hours, STING agonist-26 (10 μM; 3 hours or 5 hours) enhances IFN-β and IL-6 and phosphorylates STING, TBK1, and IRF3. contents of TNF-α, ISG-15, CCL-5, and CXCL-10 [1]. |
| ln Vivo | STING agonist-26 adjuvant (20 μg STING agonist-26 + 5 μg RBD-Fc/mouse; excisional injection; 3 times every 14 days) prevents substantial potentiation generated by SARS-CoV-2 RBD-Fc protein in model models immunological response[1]. |
| References |
[1]. A novel STING agonist-adjuvanted pan-sarbecovirus vaccine elicits potent and durable neutralizing antibody and T cell responses in mice, rabbits and NHPs. Cell Res. 2022 Mar;32(3):269-287. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~121.96 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (3.05 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 25.0 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: ≥ 2.5 mg/mL (3.05 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 25.0 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.2196 mL | 6.0982 mL | 12.1965 mL | |
| 5 mM | 0.2439 mL | 1.2196 mL | 2.4393 mL | |
| 10 mM | 0.1220 mL | 0.6098 mL | 1.2196 mL |