Physicochemical Properties
| Molecular Formula | C16H13N3O |
| Molecular Weight | 263.293923139572 |
| Exact Mass | 263.105 |
| CAS # | 1062648-63-8 |
| PubChem CID | 25016113 |
| Appearance | White to yellow solid powder |
| LogP | 2.7 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Heavy Atom Count | 20 |
| Complexity | 445 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | BKZBNMNLRQXSHY-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C16H13N3O/c20-16-15-12-6-2-1-5-11(12)8-9-13(15)18-19(16)14-7-3-4-10-17-14/h1-7,10,18H,8-9H2 |
| Chemical Name | 2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-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 | DMT1 blocker 2 (Compound 12f) does not cause any harm to HepG2 cells at 10 μM after 24 hours [1]. CYP3A4 activity is 44% inhibited by DMT1 blocker 2 (10 μM) [1]. |
| ln Vivo | In an acute model of iron hyperabsorption, DMT1 blocker 2 (50 mg/kg; oral) inhibits the response of intestinal cells to iron-containing foods [1]. |
| Animal Protocol |
Animal/Disease Models: Weanling (3-4 weeks) rats were placed on a low-iron diet for four weeks [1] Doses: 50 mg/kg Route of Administration: po (oral gavage), followed by iron challenge 1 hour later Experimental Results: Attenuated post-challenge serum iron increase. |
| References |
[1]. Synthesis and biological evaluation of substituted pyrazoles as blockers of divalent metal transporter 1 (DMT1). Bioorg Med Chem Lett. 2012 Jan 1;22(1):90-5. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~189.90 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (9.50 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 2: ≥ 2.5 mg/mL (9.50 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 | 3.7981 mL | 18.9905 mL | 37.9809 mL | |
| 5 mM | 0.7596 mL | 3.7981 mL | 7.5962 mL | |
| 10 mM | 0.3798 mL | 1.8990 mL | 3.7981 mL |