Physicochemical Properties
| Molecular Formula | C25H29N5OS |
| Molecular Weight | 447.595663785934 |
| Exact Mass | 447.209 |
| CAS # | 2278274-34-1 |
| PubChem CID | 137480383 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 4.6 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 32 |
| Complexity | 696 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | S1C2C(=CC=C(C)N=2)C(=C1C(N[C@H]1CCC2=C(C=CC(=C2)N2CC3CCC(C2)N3)C1)=O)N |
| InChi Key | UZKKSCQGVUDMFY-VIQWUECVSA-N |
| InChi Code | InChI=1S/C25H29N5OS/c1-14-2-9-21-22(26)23(32-25(21)27-14)24(31)29-17-5-3-16-11-20(8-4-15(16)10-17)30-12-18-6-7-19(13-30)28-18/h2,4,8-9,11,17-19,28H,3,5-7,10,12-13,26H2,1H3,(H,29,31)/t17-,18?,19?/m0/s1 |
| Chemical Name | 3-amino-N-[(2S)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide |
| 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 | Carboxamides as ubiquitin-specific protrase |
| References |
[1]. WO2020033707. |
Solubility Data
| Solubility (In Vitro) | DMSO : 150 mg/mL (335.12 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (11.17 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 50.0 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 2: ≥ 5 mg/mL (11.17 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 50.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. Solubility in Formulation 3: ≥ 3.75 mg/mL (8.38 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 37.5 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.  (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.2341 mL | 11.1707 mL | 22.3414 mL | |
| 5 mM | 0.4468 mL | 2.2341 mL | 4.4683 mL | |
| 10 mM | 0.2234 mL | 1.1171 mL | 2.2341 mL |