Physicochemical Properties
| Molecular Formula | C30H35F4N3O6S |
| Molecular Weight | 641.67402100563 |
| Exact Mass | 641.218 |
| CAS # | 1073549-11-7 |
| Related CAS # | TD-0212;1073549-10-6 |
| PubChem CID | 145925648 |
| Appearance | White to off-white solid powder |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 12 |
| Heavy Atom Count | 44 |
| Complexity | 828 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | S[C@H](C(NCC1=C(CC)N=C(N1CC1C=CC(C2C=CC=CC=2C(=O)O)=CC=1F)OCC)=O)CC(C)C.FC(C(=O)O)(F)F |
| InChi Key | HYFVVNVEHLLCLR-UQIIZPHYSA-N |
| InChi Code | InChI=1S/C28H34FN3O4S.C2HF3O2/c1-5-23-24(15-30-26(33)25(37)13-17(3)4)32(28(31-23)36-6-2)16-19-12-11-18(14-22(19)29)20-9-7-8-10-21(20)27(34)35;3-2(4,5)1(6)7/h7-12,14,17,25,37H,5-6,13,15-16H2,1-4H3,(H,30,33)(H,34,35);(H,6,7)/t25-;/m0./s1 |
| Chemical Name | 2-[4-[[2-ethoxy-4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid;2,2,2-trifluoroacetic acid |
| Synonyms | TD0212 TFA; TD 0212 TFA |
| 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: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| 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 | TD-0212 increases the activity of dual AT1/NEP inhibition in comparison to dual ACE/NEP inhibition, and it may also lower the risk of angioedema [1]. |
| ln Vivo | In renin-dependent and -independent hypertension models, TD-0212 lowers blood pressure in a manner akin to that of omapatrilat and the combination of AT1 receptor antagonists and NEP inhibitors [1]. |
| References |
[1]. Discovery of TD-0212, an Orally Active Dual Pharmacology AT1 Antagonist and Neprilysin Inhibitor (ARNI). ACS Med Chem Lett. 2018 Dec 3;10(1):86-91. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~125 mg/mL (~194.80 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.24 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 (3.24 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 (3.24 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 | 1.5584 mL | 7.7922 mL | 15.5843 mL | |
| 5 mM | 0.3117 mL | 1.5584 mL | 3.1169 mL | |
| 10 mM | 0.1558 mL | 0.7792 mL | 1.5584 mL |