Physicochemical Properties
| Molecular Formula | C22H22FN5O3 |
| Molecular Weight | 423.440187931061 |
| Exact Mass | 423.17 |
| CAS # | 2311863-36-0 |
| PubChem CID | 138674835 |
| Appearance | White to off-white solid powder |
| LogP | 2.1 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 31 |
| Complexity | 584 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C(N1CCC(C2=NN=C(N)C=C2)CC1)(C1=NC=C(OC2=CC=C(F)C=C2)C(OC)=C1)=O |
| InChi Key | JUALOUHZJJERQT-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C22H22FN5O3/c1-30-19-12-18(25-13-20(19)31-16-4-2-15(23)3-5-16)22(29)28-10-8-14(9-11-28)17-6-7-21(24)27-26-17/h2-7,12-14H,8-11H2,1H3,(H2,24,27) |
| Chemical Name | [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[5-(4-fluorophenoxy)-4-methoxypyridin-2-yl]methanone |
| 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 Vivo | TRPC6-IN-3 (compound 17; 1–10 mg/kg; po; orally 12 h and 2 h before LPS challenge; LPS-induced mice) prevents vascular leakage caused by LPS and prevents the build-up of BALF protein (Broncho-Alveolar-Lavage protein) in a mouse model[1]. In mice induced with H1N1, TRPC6-IN-3 (3 mg/kg; po; daily, for 4 d) decreases vascular leakage caused by H1N1[1]. |
| Animal Protocol |
Animal/Disease Models: LPS-induced mice[1] Doses: 1, 3, and 10 mg/kg Route of Administration: Oral administration; orally 12 h and 2 h before LPS challenge Experimental Results: decreased BALF protein concentration of 56 % at 3 mg/kg and 62 % at 10 mg/kg. Animal/Disease Models: H1N1-induced mice[1] Doses: 3 mg/kg Route of Administration: Oral administration; daily, for 4 days Experimental Results: Inhibited Evans blue extravasation from the blood to the BALF and decreased BALF Evans blue by 24 % at 3 mg/kg. |
| References |
[1]. Inhibitors of TRPC6 for treating respiratory conditions. WO2021209510. |
Solubility Data
| Solubility (In Vitro) | DMSO: 125 mg/mL (295.20 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.91 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 (4.91 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 (4.91 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 | 2.3616 mL | 11.8080 mL | 23.6161 mL | |
| 5 mM | 0.4723 mL | 2.3616 mL | 4.7232 mL | |
| 10 mM | 0.2362 mL | 1.1808 mL | 2.3616 mL |