Physicochemical Properties
| Molecular Formula | C16H13F2N3O |
| Molecular Weight | 301.290730237961 |
| Exact Mass | 301.102 |
| CAS # | 877969-69-2 |
| PubChem CID | 8258823 |
| Appearance | White to off-white solid powder |
| LogP | 3.3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 22 |
| Complexity | 409 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | C[C@@H](C1=CC(=C(C=C1)F)F)NC(=O)C2=NNC3=CC=CC=C32 |
| InChi Key | MVHNHGGJTMFAQP-VIFPVBQESA-N |
| InChi Code | InChI=1S/C16H13F2N3O/c1-9(10-6-7-12(17)13(18)8-10)19-16(22)15-11-4-2-3-5-14(11)20-21-15/h2-9H,1H3,(H,19,22)(H,20,21)/t9-/m0/s1 |
| Chemical Name | N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1H-indazole-3-carboxamide |
| 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 | In the 22Rv1 CRPC cell line, VPC-80051 directly interacts with the hnRNP A1 RBD to lower the levels of AR-V7 messenger. Multifunctional RNA-binding protein hnRNP A1 controls translation of cellular transcripts in both healthy and pathological settings, as well as alternative pre-mRNA splicing, transcription, nucleocytoplasmic shuttling, miRNA processing, and telomere elongation maintenance[1]. |
| References | [1]. Carabet LA, et al. Computer-Aided Discovery of Small Molecules Targeting the RNA Splicing Activity of hnRNP A1 in Castration-Resistant Prostate Cancer. Molecules. 2019;24(4):763. Published 2019 Feb 20. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (331.91 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (8.30 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 (8.30 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (8.30 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 | 3.3191 mL | 16.5953 mL | 33.1906 mL | |
| 5 mM | 0.6638 mL | 3.3191 mL | 6.6381 mL | |
| 10 mM | 0.3319 mL | 1.6595 mL | 3.3191 mL |