Physicochemical Properties
| Molecular Formula | C22H18N4OS |
| Molecular Weight | 386.469522953033 |
| Exact Mass | 386.12 |
| Elemental Analysis | C, 68.37; H, 4.69; N, 14.50; O, 4.14; S, 8.30 |
| CAS # | 2170170-27-9 |
| PubChem CID | 132251324 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 4.7 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 28 |
| Complexity | 553 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | NQWFEZIEBLGBMV-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C22H18N4OS/c1-2-13-26(16-8-4-3-5-9-16)22(27)20-19(23)17-10-11-18(25-21(17)28-20)15-7-6-12-24-14-15/h2-12,14H,1,13,23H2 |
| Chemical Name | 3-amino-N-phenyl-N-prop-2-enyl-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide |
| Synonyms | SOD1-Derlin-1 inhibitor 56-59; SOD1-Derlin-1 inhibitor-2; 2170170-27-9; SCHEMBL19737511; EX-A7213; |
| 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 Vitro | In a dose-dependent manner, SOD1-Derlin-1 inhibitor-2 (compound 56-59; 0.1-100 μM) suppresses the SOD1-Derlin-1 response [1]. |
| ln Vivo | SOD1-Derlin-1 inhibitor-2 (compound 56-59; icv; 3 mM, flow rate 0.15 μL/h) improves ALS pathology in ALS model mice [1]. |
| Animal Protocol |
Animal/Disease Models: ALS model C57BL/6 mice[1]: 3 mM, flow rate 0.15 μL/h Route of Administration: intracerebroventricular injection Experimental Results: Dramatically delayed onset, with a median time of 4.5 weeks (14.5% improvement), and prolonged survival period, with a median time of 5 weeks (14.2% improvement). |
| References | [1]. Tsuburaya N, et al. A small-molecule inhibitor of SOD1-Derlin-1 interaction ameliorates pathology in an ALS mouse model. Nat Commun. 2018 Jul 10;9(1):2668. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~129.38 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.47 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 (6.47 mM) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. 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 | 2.5875 mL | 12.9376 mL | 25.8752 mL | |
| 5 mM | 0.5175 mL | 2.5875 mL | 5.1750 mL | |
| 10 mM | 0.2588 mL | 1.2938 mL | 2.5875 mL |