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| Targets |
Deltasonamide 2 targets PDEdelta, a prenyl-binding protein that regulates the membrane localization of KRAS and other farnesylated proteins. It also targets the Hsp70-Hsp40 chaperone complex by binding to the substrate-binding domain of Hsp70. By inhibiting PDEdelta, the compound disrupts KRAS signaling. By disrupting the Hsp70-Hsp40 complex, it modulates protein folding and stress response pathways.
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| ln Vitro |
In vitro, Deltasonamide 2 is a competitive, high-affinity PDEdelta inhibitor with a Kd of ~385 pM. Its high affinity for PDEdelta makes it a valuable tool for studying KRAS biology and signaling. The compound also inhibits the Hsp70-Hsp40 chaperone interaction. Its dual inhibitory activities make it useful for studying protein quality control mechanisms and oncogenic protein stabilization.
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| ln Vivo |
In vivo studies of Deltasonamide 2 are focused on evaluating its efficacy in cancer models where KRAS or Hsp70 play a role. By inhibiting PDEdelta and disrupting KRAS membrane localization, the compound may inhibit KRAS-driven tumor growth. By inhibiting Hsp70-Hsp40, it impairs chaperone-assisted stabilization of oncogenic proteins. Further in vivo studies are needed to fully characterize its efficacy, safety, and pharmacokinetic profile.
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| Enzyme Assay |
For in vitro binding assays, Deltasonamide 2 can be evaluated using PDEdelta binding assays. The compound is incubated with recombinant PDEdelta protein at various concentrations. Binding affinity (Kd) is determined using surface plasmon resonance (SPR), isothermal titration calorimetry (ITC), or fluorescence polarization assays. Competition binding experiments can be performed to confirm the competitive nature of inhibition.
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| Cell Assay |
For in vitro cellular experiments, Deltasonamide 2 is tested in cancer cell lines with KRAS mutations. Cells are cultured in appropriate media and treated with various concentrations of the compound. KRAS membrane localization is assessed by cell fractionation or immunofluorescence. KRAS signaling (such as MAPK and PI3K/AKT pathways) is evaluated by Western blotting. Cell viability, proliferation, and apoptosis are assessed using standard assays.
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| Animal Protocol |
For in vivo animal experiments, Deltasonamide 2 can be administered to tumor-bearing mice via various routes including oral gavage, intravenous injection, or intraperitoneal injection. Xenograft models using KRAS-mutant cancer cell lines are commonly used. Typical dosing regimens may range from 1 to 50 mg/kg. Tumor volume is measured regularly, and tumor growth inhibition is calculated. Pharmacodynamic markers such as KRAS membrane localization are assessed in tumor tissues.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of Deltasonamide 2 are not extensively detailed in the public literature. As a small molecule with a molecular weight of 761.27, it may have reasonable bioavailability and tissue distribution. The compound is soluble in DMSO at 125 mg/mL. The TFA salt form enhances compound stability and solubility for experimental applications. Detailed PK parameters would need to be determined through comprehensive studies.
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| Toxicity/Toxicokinetics |
Toxicological data for Deltasonamide 2 are limited, as it is primarily a research tool. As a PDEdelta and Hsp70 inhibitor, its toxicity would depend on the importance of these targets for normal cellular function. Comprehensive toxicology studies including acute and repeated-dose toxicity, genotoxicity, and cardiotoxicity assessments would be needed for further development. Appropriate safety precautions should be taken when handling this compound.
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| References | |
| Additional Infomation |
Deltasonamide 2 (TFA) is a research compound used to study PDEdelta and Hsp70 biology. No clinical trials or regulatory approvals have been reported for this compound as a therapeutic agent. It is available from various chemical suppliers for research purposes only. The compound is a valuable tool for studying proteostasis, KRAS signaling, and cancer biology.
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| Molecular Formula |
C32H40CLF3N6O6S2
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|---|---|
| Molecular Weight |
761.274814605713
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| Exact Mass |
760.209
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| CAS # |
2235358-74-2
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| Related CAS # |
Deltasonamide 1;2088485-33-8;Deltasonamide 2 hydrochloride;2448341-55-5;Deltasonamide 1 TFA;2235358-73-1;Deltasonamide 2;2088485-34-9
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| PubChem CID |
138454775
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| Appearance |
White to off-white solid powder
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
15
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| Rotatable Bond Count |
11
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| Heavy Atom Count |
50
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| Complexity |
1160
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1C=CC(=CC=1)CN(C1CCCC1)S(C1C=CC(=CC=1)S(N(CC1C=CN=C(NC)N=1)C1CCC(CC1)N)(=O)=O)(=O)=O.FC(C(=O)O)(F)F
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| InChi Key |
CPZRTOXQVYGULV-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C30H39ClN6O4S2.C2HF3O2/c1-33-30-34-19-18-25(35-30)21-37(27-12-10-24(32)11-13-27)43(40,41)29-16-14-28(15-17-29)42(38,39)36(26-4-2-3-5-26)20-22-6-8-23(31)9-7-22;3-2(4,5)1(6)7/h6-9,14-19,24,26-27H,2-5,10-13,20-21,32H2,1H3,(H,33,34,35);(H,6,7)
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| Chemical Name |
4-N-(4-aminocyclohexyl)-1-N-[(4-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide;2,2,2-trifluoroacetic acid
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| HS Tariff Code |
2934.99.9001
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| 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)
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| Solubility (In Vitro) |
DMSO : ~125 mg/mL (~164.20 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (2.73 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 20.8 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: ≥ 2.08 mg/mL (2.73 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 20.8 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 | 1.3136 mL | 6.5680 mL | 13.1359 mL | |
| 5 mM | 0.2627 mL | 1.3136 mL | 2.6272 mL | |
| 10 mM | 0.1314 mL | 0.6568 mL | 1.3136 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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