beta-lactamase-IN-1 is a novel and potent inhibitor of β-Lactamase (extracted extracted from patent WO2016027249A1) with the potential for treating neisseria gonorrhea infection. It can be used to prepare of tricyclic nitrogen containing compound.
Physicochemical Properties
| Molecular Formula | C11H13N3O4 |
| Molecular Weight | 251.238622426987 |
| Exact Mass | 251.091 |
| CAS # | 1075237-97-6 |
| PubChem CID | 66658480 |
| Appearance | Light yellow to khaki solid powder |
| LogP | -0.8 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 18 |
| Complexity | 332 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | VOAJCTMMHSBQGS-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C11H13N3O4/c1-18-9-3-2-8-11(13-9)14(7(5-15)6-16)10(17)4-12-8/h2-4,7,15-16H,5-6H2,1H3 |
| Chemical Name | 4-(1,3-dihydroxypropan-2-yl)-6-methoxypyrido[2,3-b]pyrazin-3-one |
| 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 | β-Lactamase-IN-1 can be utilized to create molecules containing tricyclic nitrogen that have antibacterial properties [1]. |
| References |
[1]. Widdowson KL. Tricyclic nitrogen containing compounds for treating neisseria gonorrhoea infection. WO2016027249A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~398.03 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (9.95 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication. 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 (9.95 mM) 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; with ultrasonication. 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.9803 mL | 19.9013 mL | 39.8026 mL | |
| 5 mM | 0.7961 mL | 3.9803 mL | 7.9605 mL | |
| 10 mM | 0.3980 mL | 1.9901 mL | 3.9803 mL |