 Chemical Structure.png)
Physicochemical Properties
| Molecular Formula | C32H32N7NA2O7P |
| Molecular Weight | 703.592489242554 |
| Exact Mass | 703.189 |
| CAS # | 1144043-83-3 |
| PubChem CID | 90301078 |
| Appearance | White to off-white solid powder |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 9 |
| Heavy Atom Count | 49 |
| Complexity | 1180 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | P(=O)([O-])([O-])OC1C=CC(=CC=1)C[C@H]1C(N(CC2C=CC=C3C=NNC=23)C[C@@H]2N(C(NCC3C=CC=CC=3)=O)N(CC=C)CC(N21)=O)=O.[Na+].[Na+] |
| InChi Key | BUCIVAHDHKFRLG-QLBXQKMFSA-L |
| InChi Code | InChI=1S/C32H34N7O7P.2Na/c1-2-15-37-21-29(40)38-27(16-22-11-13-26(14-12-22)46-47(43,44)45)31(41)36(19-25-10-6-9-24-18-34-35-30(24)25)20-28(38)39(37)32(42)33-17-23-7-4-3-5-8-23;;/h2-14,18,27-28H,1,15-17,19-21H2,(H,33,42)(H,34,35)(H2,43,44,45);;/q;2*+1/p-2/t27-,28-;;/m0../s1 |
| Chemical Name | disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(1H-indazol-7-ylmethyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate |
| 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 Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| 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
| Targets | Wnt signaling[1] |
| ln Vitro | YB-0158 (0.2 μM and 0.5 μM; 48 hours) dramatically promotes CRC cell apoptosis, as shown by assays for the detection of active Caspase-3/7[1]. Comparing YB-0158 (0.3 μM) to DMSO control, there is a comparable decrease in CBP recruitment at the promoter of Wnt/beta-Catenin target genes LGR5 and MYC in HT29 cells[1]. |
| ln Vivo | In MC38 cells grown, YB-0158 has an EC50 of 1.64 μM. No discernible variations in primary tumor size are observed between saline controls and YB-0158 (100 mg/kg; IP; C57BL/6 mice carrying MC38 cells) in vivo treatments[2]. |
| References |
[1]. Pharmacological targeting of Sam68 functions in colorectal cancer stem cells. iScience. 2021;24(12):103442. |
Solubility Data
| Solubility (In Vitro) |
DMSO : 100 mg/mL (142.13 mM) H2O : < 0.1 mg/mL |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (3.55 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 (3.55 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 3: ≥ 2.5 mg/mL (3.55 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 | 1.4213 mL | 7.1064 mL | 14.2128 mL | |
| 5 mM | 0.2843 mL | 1.4213 mL | 2.8426 mL | |
| 10 mM | 0.1421 mL | 0.7106 mL | 1.4213 mL |