Physicochemical Properties
| Molecular Formula | C48H68N10O9S |
| Molecular Weight | 961.180130004883 |
| Exact Mass | 960.489 |
| CAS # | 1202758-21-1 |
| PubChem CID | 59174509 |
| Appearance | White to yellow solid powder |
| LogP | 3.4 |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 34 |
| Heavy Atom Count | 68 |
| Complexity | 1520 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | S1C[C@H]2[C@@H]([C@@H]1CCCCC(NCCCOCCOCCOCCCNC(CCCC(NCCCOC1C=CC=C(C=1)NC1N=CC(C)=C(N=1)NC1C=CC=C(C=1)NC(C=C)=O)=O)=O)=O)NC(N2)=O |
| InChi Key | SBOPEFHTOFMNSD-IAWMPOBQSA-N |
| InChi Code | InChI=1S/C48H68N10O9S/c1-3-41(59)53-35-12-6-13-36(30-35)54-46-34(2)32-52-47(58-46)55-37-14-7-15-38(31-37)67-25-11-22-51-44(62)19-8-18-43(61)50-21-10-24-65-27-29-66-28-26-64-23-9-20-49-42(60)17-5-4-16-40-45-39(33-68-40)56-48(63)57-45/h3,6-7,12-15,30-32,39-40,45H,1,4-5,8-11,16-29,33H2,2H3,(H,49,60)(H,50,61)(H,51,62)(H,53,59)(H2,56,57,63)(H2,52,54,55,58)/t39-,40-,45-/m0/s1 |
| Chemical Name | N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide |
| Synonyms | CNX500; CNX 500 |
| 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 competition assays, CNX-500 is utilized to identify free, unrestrained Btk and repair responses to Btk that was bound by CC-292 in the past. Over a variety of CC-292 concentrations, the quantity of Btk collected by the endpoint was compared to untreated samples in Ramos cells, indicating that the degree of Btk binding is proportionate to the CC-292 drug concentration [1]. |
| References |
[1]. Inhibition of Btk with CC-292 provides early pharmacodynamic assessment of activity in mice and humans. J Pharmacol Exp Ther. 2013 Aug;346(2):219-28. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~52.02 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.25 mg/mL (1.30 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 12.5 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. Solubility in Formulation 2: ≥ 1.25 mg/mL (1.30 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 12.5 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: ≥ 1.25 mg/mL (1.30 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 12.5 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 | 1.0404 mL | 5.2019 mL | 10.4039 mL | |
| 5 mM | 0.2081 mL | 1.0404 mL | 2.0808 mL | |
| 10 mM | 0.1040 mL | 0.5202 mL | 1.0404 mL |