Physicochemical Properties
| Molecular Formula | C₂₆H₂₀F₃N₇O |
| Molecular Weight | 503.48 |
| Exact Mass | 503.168 |
| Elemental Analysis | C, 62.02; H, 4.00; F, 11.32; N, 19.47; O, 3.18 |
| CAS # | 2245892-85-5 |
| Related CAS # | NVP-BHG712;940310-85-0 |
| PubChem CID | 117602383 |
| Appearance | Light yellow to yellow solid powder |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 564.3±50.0 °C at 760 mmHg |
| Flash Point | 295.0±30.1 °C |
| Vapour Pressure | 0.0±1.5 mmHg at 25°C |
| Index of Refraction | 1.666 |
| LogP | 3.93 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 37 |
| Complexity | 786 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C(NC1=CC=CC(C(F)(F)F)=C1)(=O)C1=CC=C(C)C(NC2=NC(C3=CC=CN=C3)=NC3=NN(C)C=C32)=C1 |
| InChi Key | MWKSRKSEWLRPBL-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)31-19-7-3-6-18(12-19)26(27,28)29)11-21(15)32-23-20-14-36(2)35-24(20)34-22(33-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,31,37)(H,32,33,34,35) |
| Chemical Name | 4-methyl-3-[(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide |
| Synonyms | NVP-BHG712 isomer NVPisoNVP BHG712 isomer |
| 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 | For EPHA2 and EPHA4, the NVP-BHG712 isomer's IC 50 values are 163 nM and 1660 nM, respectively[1]. |
| References |
[1]. NVP-BHG712: Effects of Regioisomers on the Affinity and Selectivity toward the EPHrin Family. ChemMedChem. 2018 Aug 20;13(16):1629-1633. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~99.31 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.97 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 (4.97 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 | 1.9862 mL | 9.9309 mL | 19.8618 mL | |
| 5 mM | 0.3972 mL | 1.9862 mL | 3.9724 mL | |
| 10 mM | 0.1986 mL | 0.9931 mL | 1.9862 mL |