Physicochemical Properties
| Molecular Formula | C16H24BRCLN2O |
| Molecular Weight | 375.73 |
| Exact Mass | 374.076 |
| CAS # | 1177600-74-6 |
| PubChem CID | 2900213 |
| Appearance | White to off-white solid powder |
| LogP | 4.568 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 21 |
| Complexity | 306 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | XQESCHFXROUCOQ-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C16H23BrN2O.ClH/c1-12-9-13(2)11-19(10-12)8-7-16(20)18-15-5-3-14(17)4-6-15;/h3-6,12-13H,7-11H2,1-2H3,(H,18,20);1H |
| Chemical Name | N-(4-bromophenyl)-3-(3,5-dimethylpiperidin-1-yl)propanamide;hydrochloride |
| 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 (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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 | Smo, SmoM2[1] |
| ln Vitro | SMANT hydrochloride (0-10 μM, NIH/3T3 cells) inhibits the accumulation of Smo induced by Hh at the primary cilium (IC50: 1.1 μM)[1]. SMANT hydrochloride (0-10 μM, NIH/3T3 cells) inhibits the stimulatory action of SAG in the Gli-luciferase assay and inhibits Smo and SmoM2 activity[1]. Hydrochloride SMANT (0-10 μM) suppresses the growth of cerebellar granule-cell neural progenitors (CGNP) stimulated by Shh and isolated from Ptch1+/− neonates[1]. |
| References |
[1]. Selective identification of hedgehog pathway antagonists by direct analysis of smoothened ciliary translocation. ACS Chem Biol. 2012 Jun 15;7(6):1040-8. |
Solubility Data
| Solubility (In Vitro) | DMSO: 83.33 mg/mL (221.78 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (5.54 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 (5.54 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 (5.54 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 | 2.6615 mL | 13.3074 mL | 26.6149 mL | |
| 5 mM | 0.5323 mL | 2.6615 mL | 5.3230 mL | |
| 10 mM | 0.2661 mL | 1.3307 mL | 2.6615 mL |