Physicochemical Properties
| Molecular Formula | C20H18BN3O3 |
| Molecular Weight | 359.186224460602 |
| Exact Mass | 359.144 |
| CAS # | 2379279-96-4 |
| PubChem CID | 139030519 |
| Appearance | White to off-white solid powder |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 27 |
| Complexity | 539 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O(C)C1C(B(O)O)=CC=CC=1C1C2CCCC=2C2C3C=NNC=3C=CC=2N=1 |
| InChi Key | WTZMCUOBQPTERK-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C20H18BN3O3/c1-27-20-13(6-3-7-15(20)21(25)26)19-12-5-2-4-11(12)18-14-10-22-24-16(14)8-9-17(18)23-19/h3,6-10,25-26H,2,4-5H2,1H3,(H,22,24) |
| Chemical Name | [2-methoxy-3-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenyl]boronic acid |
| Synonyms | HSD 1590; HSD-1590 |
| 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 | HSD1590 demonstrates remarkable migratory attenuation at 0.5-1 µM over a 24-hour period [1]. HSD1590 (0.5–10 µM; 12–24 hours) demonstrated that the excellent suppression of migration seen was caused by the inhibition of viable cell migration rather than cell death [1]. |
| Cell Assay |
Cell Viability Assay [1] Cell Types: MDA-MB-23 Cell Tested Concentrations: 0.5-10 µM Incubation Duration: 12-24 hrs (hours) Experimental Results: Approximately 80% viability was demonstrated at 12 hrs (hours) and the overall viability was 63% at 24 hrs (hours). |
| References |
[1]. Potently inhibiting cancer cell migration with novel 3H-pyrazolo[4,3-f]quinoline boronic acid ROCK inhibitors. Eur J Med Chem. 2019 Oct 15;180:449-456. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~278.40 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 6.25 mg/mL (17.40 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 62.5 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: ≥ 6.25 mg/mL (17.40 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 62.5 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: ≥ 6.25 mg/mL (17.40 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 62.5 mg/mL clear DMSO stock solution to 900 μL 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 | 2.7840 mL | 13.9202 mL | 27.8404 mL | |
| 5 mM | 0.5568 mL | 2.7840 mL | 5.5681 mL | |
| 10 mM | 0.2784 mL | 1.3920 mL | 2.7840 mL |