Physicochemical Properties
| Molecular Formula | C19H17BCLN3O3 |
| Molecular Weight | 381.620583295822 |
| Exact Mass | 381.105 |
| CAS # | 1620899-32-2 |
| PubChem CID | 77846210 |
| Appearance | Typically exists as solid at room temperature |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 27 |
| Complexity | 566 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | JUSVAUWJLCQPHI-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C19H17BClN3O3/c1-19(2)15-7-4-12(10-16(15)20(26)27-19)23-18(25)14-6-5-13(11-17(14)21)24-9-3-8-22-24/h3-11,26H,1-2H3,(H,23,25) |
| Chemical Name | 2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-ylbenzamide |
| 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 Vivo | In mouse models of acute and chronic infection, AN7973 (oral gavage; 5–25 mg/kg; once daily) effectively eradicates C. the body's parvum [1]. In a neonatal calf model of cryptosporidiosis (as seen in infants), AN7973 (oral gavage; 5 mg/kg, 10 mg/kg, 6.67 mg/kg; once daily, twice daily, three times daily) decreases diarrhea, dehydration, and excretion of Cryptosporidium parvum [1]. With its promising safety, stability, and PK characteristics, AN7973 is a promising option for the treatment of cryptosporidiosis [1]. |
| Animal Protocol |
Animal/Disease Models: NOD scid gamma mice (NOD.Cg-Prkdcscid Il2rgtm1Wjl/SzJ) (NSG)[1] chronically infected with Cryptosporidium for 4 to 5 weeks Doses: 10 mg/kg, 20 mg/kg Route of Administration: oral Oral administration; 10 mg/kg, 20 mg/kg; one time/day. Experimental Results: Parasite shedding was diminished by >99% at the 25 mg/kg dose, and by >90% at the 10 mg/kg dose. Animal/Disease Models: fourweeks old female C57BL/6 IFN-γ−/− acute Cryptosporidium infection mice [1] Doses: 5 mg/kg, 10 mg/kg, 25 mg/kg Route of Administration: po (oral gavage); 5 mg/kg, 10 mg/kg, 25 mg/kg; single dairy Experimental Results: Elimination of Candida parvum with dose-dependent efficacy. Animal/Disease Models: 1-day to 2-day-old Holstein bull cryptosporidiosis neonatal calf model [1] Doses: 5 mg/kg, 10 mg/kg, 6.67 mg/kg Route of Administration: po (oral gavage); 5 mg /kg, 10 mg/kg, 6.67 mg/kg; one time/day, twice a day, three times a day Experimental Results: diminished parasite shedding and complete elimination of diarrhea. |
| References | [1]. 1. Lunde CS, et al. Identification of a potent benzoxaborole drug candidate for treating cryptosporidiosis. Nat Commun. 2019 Jun 27; 10(1):2816. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~125 mg/mL (~327.55 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (5.45 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 (5.45 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 20.8 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: ≥ 2.08 mg/mL (5.45 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 | 2.6204 mL | 13.1020 mL | 26.2041 mL | |
| 5 mM | 0.5241 mL | 2.6204 mL | 5.2408 mL | |
| 10 mM | 0.2620 mL | 1.3102 mL | 2.6204 mL |