Physicochemical Properties
| Molecular Formula | C12H14BRNS |
| Molecular Weight | 284.22 |
| Exact Mass | 283.003 |
| CAS # | 216853-59-7 |
| Related CAS # | NS3861 fumarate;216853-60-0 |
| PubChem CID | 9838728 |
| Appearance | Off-white to light yellow solid powder |
| LogP | 3.1 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Heavy Atom Count | 15 |
| Complexity | 291 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C1(SC=CC=1Br)C1=CC2N(C)C(CC2)C1 |
| InChi Key | ZJCNRVHZJADROC-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C12H14BrNS/c1-14-9-2-3-10(14)7-8(6-9)12-11(13)4-5-15-12/h4-6,9-10H,2-3,7H2,1H3 |
| Chemical Name | 3-(3-bromothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene |
| 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: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 | In HEK293 cell lines, NS3861 exhibits the opposite β-subunit preference and total lack of activation at α4-containing receptors. With EC50s of 1.7 and 0.15 μM for the α3β2 and α3β4 receptors, respectively, NS3861 exhibits greater efficacy at the α3β2 receptor than the α3β4 receptor. It selectively activates α3-containing nAChRs but not α4-containing ones[1]. In nAChRs expressed in α3β4, NS3861 exhibits partial agonist characteristics and a high affinity[2]. |
| References |
[1]. Molecular determinants of subtype-selective efficacies of cytisine and the novel compound NS3861 at heteromeric nicotinic acetylcholine receptors. J Biol Chem. 2013 Jan 25;288(4):2559-70. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (351.84 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (8.80 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 (8.80 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (8.80 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 25.0 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 | 3.5184 mL | 17.5920 mL | 35.1840 mL | |
| 5 mM | 0.7037 mL | 3.5184 mL | 7.0368 mL | |
| 10 mM | 0.3518 mL | 1.7592 mL | 3.5184 mL |