 Chemical Structure.png)
Physicochemical Properties
| Molecular Formula | C39H53CLN8O6S2 |
| Molecular Weight | 829.47 |
| Exact Mass | 828.321 |
| CAS # | 1635437-52-3 |
| PubChem CID | 162679326 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 3.4 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 22 |
| Heavy Atom Count | 56 |
| Complexity | 1320 |
| Defined Atom Stereocenter Count | 4 |
| SMILES | N12C(C)=NN=C1[C@H](CC(NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1[C@@]3([H])NC(=O)N[C@@]3([H])CS1)=O)N=C(C1=CC=C(Cl)C=C1)C1C(C)=C(C)SC=12 |
| InChi Key | HLZRRKIVMLXYEU-MSMWPWNWSA-N |
| InChi Code | InChI=1S/C39H53ClN8O6S2/c1-24-25(2)56-38-34(24)35(27-10-12-28(40)13-11-27)43-29(37-47-46-26(3)48(37)38)22-33(50)42-15-7-17-53-19-21-54-20-18-52-16-6-14-41-32(49)9-5-4-8-31-36-30(23-55-31)44-39(51)45-36/h10-13,29-31,36H,4-9,14-23H2,1-3H3,(H,41,49)(H,42,50)(H2,44,45,51)/t29-,30-,31-,36-/m0/s1 |
| Chemical Name | 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]pentanamide |
| 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. |
| 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 | Biotinylated-JQ1 (0.1 nM-100 μM; 72 hours) suppresses the growth of MM1.S cells at an EC50 of 0.4 μM [1]. |
| References |
[1]. Genome-wide localization of small molecules. Nat Biotechnol. 2014 Jan;32(1):92-6. |
Solubility Data
| Solubility (In Vitro) | DMSO : 180 mg/mL (217.01 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 4.5 mg/mL (5.43 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 45.0 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: ≥ 4.5 mg/mL (5.43 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 45.0 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 3: ≥ 4.5 mg/mL (5.43 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 45.0 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 | 1.2056 mL | 6.0279 mL | 12.0559 mL | |
| 5 mM | 0.2411 mL | 1.2056 mL | 2.4112 mL | |
| 10 mM | 0.1206 mL | 0.6028 mL | 1.2056 mL |