Physicochemical Properties
| Molecular Formula | C30H39CLN6O4S2 |
| Molecular Weight | 647.25146317482 |
| Exact Mass | 646.216 |
| CAS # | 2088485-33-8 |
| Related CAS # | Deltasonamide 2 (TFA);2235358-74-2;Deltasonamide 2 hydrochloride;2448341-55-5;Deltasonamide 1 TFA;2235358-73-1;Deltasonamide 2;2088485-34-9 |
| PubChem CID | 124080849 |
| Appearance | White to off-white solid powder |
| LogP | 4.1 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 12 |
| Heavy Atom Count | 43 |
| Complexity | 1060 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | ClC1C=CC(=CC=1)CN(C1CCCC1)S(C1C=CC(=CC=1)S(N(CC1C=CN=C(NC)N=1)CC1CCNCC1)(=O)=O)(=O)=O |
| InChi Key | FWBBCSKXUXMTJY-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C30H39ClN6O4S2/c1-32-30-34-19-16-26(35-30)22-36(20-24-14-17-33-18-15-24)42(38,39)28-10-12-29(13-11-28)43(40,41)37(27-4-2-3-5-27)21-23-6-8-25(31)9-7-23/h6-13,16,19,24,27,33H,2-5,14-15,17-18,20-22H2,1H3,(H,32,34,35) |
| Chemical Name | 4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide |
| 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, 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 | Deltasonamide 1 can block PDE6δ-KRas at a concentration of 203 pM[1]. With a picomolar affinity, deltasonamide 1 binds to PDE6δ via up to seven hydrogen bonds [1]. Swelling is significantly reduced by deltasonamide 1[1]. |
| Cell Assay |
Cell Proliferation Assay[1] Cell Types: RTCA of hPDAC cell line. Tested Concentrations: 0.375, 0.75, 1.5, 3, 6, 12 μM. Incubation Duration: 60 hrs (hours). Experimental Results: Inhibition of proliferation of human pancreatic cancer cell lines. |
| References |
[1]. A PDE6δ-KRas Inhibitor Chemotype With Up to Seven H-Bonds and Picomolar Affinity That Prevents Efficient Inhibitor Release by Arl2. Angew Chem Int Ed Engl. 2017 Feb 20;56(9):2423-2428. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~66.67 mg/mL (~103.01 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (3.86 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 (3.86 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 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 | 1.5450 mL | 7.7250 mL | 15.4500 mL | |
| 5 mM | 0.3090 mL | 1.5450 mL | 3.0900 mL | |
| 10 mM | 0.1545 mL | 0.7725 mL | 1.5450 mL |