Physicochemical Properties
| Molecular Formula | C24H29F2N5O3 |
| Molecular Weight | 473.5156 |
| Exact Mass | 473.223 |
| CAS # | 2254706-21-1 |
| PubChem CID | 137359492 |
| Appearance | Light yellow to green yellow solid powder |
| LogP | 2.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 34 |
| Complexity | 698 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | FC1C([H])=C(C([H])=C([H])C=1OC1([H])C([H])([H])C([H])([H])N(C2C(=NC3C([H])([H])N(C(C([H])([H])[H])=O)C([H])([H])C([H])([H])C=3N=2)N([H])[C@@]2([H])C([H])([H])OC([H])([H])C2([H])[H])C([H])([H])C1([H])[H])F |
| InChi Key | HSWVJQBEXRKOBZ-QGZVFWFLSA-N |
| InChi Code | InChI=1S/C24H29F2N5O3/c1-15(32)31-10-6-20-21(13-31)28-23(27-17-7-11-33-14-17)24(29-20)30-8-4-18(5-9-30)34-22-3-2-16(25)12-19(22)26/h2-3,12,17-18H,4-11,13-14H2,1H3,(H,27,28)/t17-/m1/s1 |
| Chemical Name | 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[[(3R)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone |
| 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 | Ki: 9.4 nM (GPR6)[1] EC50: 38 nM (GPR6)[1] |
| ln Vitro | The selectivity of CVN424 (compound 6i) for GPR3 and GPR12 is 265-fold and 68-fold, respectively [1]. |
| References |
[1]. First-Time Disclosure of CVN424, a Potent and Selective GPR6 Inverse Agonist for the Treatment of Parkinson's Disease: Discovery, Pharmacological Validation, and Identification of a Clinical Candidate. J Med Chem. 2021 Apr 16. [2]. Development of CVN424: A Selective and Novel GPR6 Inverse Agonist Effective in Models of Parkinson Disease. J Pharmacol Exp Ther. 2021 Jun;377(3):407-416. |
Solubility Data
| Solubility (In Vitro) | DMSO: 62.5 mg/mL (131.99 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.39 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 (4.39 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 (4.39 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 | 2.1118 mL | 10.5592 mL | 21.1184 mL | |
| 5 mM | 0.4224 mL | 2.1118 mL | 4.2237 mL | |
| 10 mM | 0.2112 mL | 1.0559 mL | 2.1118 mL |