Physicochemical Properties
| Molecular Formula | C20H23N3O2 |
| Exact Mass | 337.18 |
| Elemental Analysis | C, 71.19; H, 6.87; N, 12.45; O, 9.48 |
| CAS # | 2307472-03-1 |
| Related CAS # | 2934.99.9001 |
| PubChem CID | 135393505 |
| Appearance | Light brown to khaki solid powder |
| LogP | 2.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 25 |
| Complexity | 512 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | WFOUOZGIXDMUJU-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3 |
| Chemical Name | 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile |
| Synonyms | IU 1248; IU1248; IU1-248 |
| 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 | USP14 (IC50 = 0.83 μM) |
| ln Vitro | IU1-248 has a USP14 IC50 value of 0.83 μM, which is similar to IU1-47's(IC50=0.68 μM) and ten times more potent than IU1's (IC50=12.25 μM)[1]. |
| References |
[1]. Small molecule inhibitors reveal allosteric regulation of USP14 via steric blockade. Cell Res. 2018 Dec;28(12):1186-1194. |
Solubility Data
| Solubility (In Vitro) |
DMSO: 67~83.3 mg/mL (198.6~247 mM) Ethanol: ~8 mg/mL (~23.7 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (6.16 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 (6.16 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. (Please use freshly prepared in vivo formulations for optimal results.) |