Physicochemical Properties
| Molecular Formula | C12H12N2O4 |
| Molecular Weight | 248.234683036804 |
| Exact Mass | 248.079 |
| CAS # | 1268955-50-5 |
| Related CAS # | (S)-TXNIP-IN-1;1212421-96-9 |
| PubChem CID | 47001822 |
| Appearance | White to light yellow solid powder |
| LogP | 0.8 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 18 |
| Complexity | 394 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | OC(C(C(C)C)N1C(C2C=NC=CC=2C1=O)=O)=O |
| InChi Key | KTDYLXVLROCGRL-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C12H12N2O4/c1-6(2)9(12(17)18)14-10(15)7-3-4-13-5-8(7)11(14)16/h3-6,9H,1-2H3,(H,17,18) |
| Chemical Name | 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid |
| 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 | High glucose (HG-sensing) TXNIP-TRX complex formation is inhibited by TXNIP-IN-1 [1]. In monocytes, TXNIP-IN-1 (1.25–5 μM) and HG cause TNF expression [1]. TXNIP mRNA expression is inhibited in THP1 cells by IN-1 (1.25-5 μM; 72 hours) [1]. TXNIP-IN-1 (0.3–10 μM; 72 hours) prevents RAW macrophages from expressing TXNIP mRNA. In MIN6 cells, TXNIP-IN-1 (5–20 μM; 72 hours) lowers TXNIP but not TNF-α mRNA levels [1]. In human pancreatic 1.1B4 β-cells, TXNIP-IN-1 (0.62-5 μM; 72 hours) influences the expression of TXNIP and TNF-α mRNA [1]. In cultivated THP1 cells, TXNIP-IN-1 (5 μM; 16–72 hours) suppresses c-TRX responsiveness at a concentration of 25 mM [1]. In human pancreatic islets, TXNIP-IN-1 suppresses TXNIP mRNA [1]. |
| References |
[1]. Txnip-trx complex inhibitors and methods of using the same. US20200085800A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~201.43 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (10.07 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 (10.07 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 25.0 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: ≥ 2.5 mg/mL (10.07 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 | 4.0285 mL | 20.1426 mL | 40.2852 mL | |
| 5 mM | 0.8057 mL | 4.0285 mL | 8.0570 mL | |
| 10 mM | 0.4029 mL | 2.0143 mL | 4.0285 mL |