Physicochemical Properties
| Molecular Formula | C14H20CLNO4S2 |
| Molecular Weight | 365.895900726318 |
| Exact Mass | 365.052 |
| CAS # | 2416095-06-0 |
| PubChem CID | 20898025 |
| Appearance | White to yellow solid powder |
| LogP | 2.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 22 |
| Complexity | 569 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | ClC1C=CC(=CC=1)S([C@H]1CS(C[C@@H]1NCC(C)C)(=O)=O)(=O)=O |
| InChi Key | NFEQFEDSWINARK-KBPBESRZSA-N |
| InChi Code | InChI=1S/C14H20ClNO4S2/c1-10(2)7-16-13-8-21(17,18)9-14(13)22(19,20)12-5-3-11(15)4-6-12/h3-6,10,13-14,16H,7-9H2,1-2H3/t13-,14-/m0/s1 |
| Chemical Name | (3S,4R)-4-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine |
| 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 | Keap1-Nrf2[2] |
| ln Vitro | In the ARE-LUC reporter assay using IMR32 cells, CBR-470-1 (0.01-10 μM; 24 h) shows an EC50 of 962 nM[1]. Nrf2 protein accumulates in IMR32 cells in a dose- and time-dependent manner when exposed to CBR-470-1 (0.5–20 μM; 1–24 h)[1]. The Nrf2 signaling cascade in SH-SY5Y cells is activated by CBR-470-1 (10 μM; 4 h)[2]. In SH-SY5Y neural cells, CBR-470-1 (10 μM; 2 h) reduces MPP+-induced oxidative injury[2]. |
| Cell Assay |
Western Blot Analysis[1] Cell Types: IMR32 cells Tested Concentrations: 0.5, 1, 5, 10, 20 μM Incubation Duration: 1, 2, 4, 8, 24 h Experimental Results: Increased the Nrf2 protein in a dose- and time-dependent manner. Increased both mRNA and protein levels of the Nrf2-responsive genes NQO1 and HMOX1. |
| References |
[1]. A metabolite-derived protein modification integrates glycolysis with KEAP1-NRF2 signalling. Nature. 2018 Oct;562(7728):600-604. [2]. PGK1 inhibitor CBR-470-1 protects neuronal cells from MPP+. Aging (Albany NY). 2020 Jul 10;12(13):13388-13399. |
Solubility Data
| Solubility (In Vitro) | DMSO :~200 mg/mL (~546.60 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (13.66 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 50.0 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: ≥ 5 mg/mL (13.66 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 3: ≥ 5 mg/mL (13.66 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.7330 mL | 13.6649 mL | 27.3299 mL | |
| 5 mM | 0.5466 mL | 2.7330 mL | 5.4660 mL | |
| 10 mM | 0.2733 mL | 1.3665 mL | 2.7330 mL |