Physicochemical Properties
| Molecular Formula | C27H26F3NO3 |
| Molecular Weight | 469.50 |
| Exact Mass | 469.186 |
| CAS # | 2360909-50-6 |
| PubChem CID | 147980044 |
| Appearance | White to off-white solid powder |
| LogP | 3.3 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 8 |
| Heavy Atom Count | 34 |
| Complexity | 691 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | C(O)(=O)[C@](C)(CO)NCC1=CC=C(C(F)(F)F)C(/C=C/C2C=CC=C(C3=CC=CC=C3)C=2C)=C1 |
| InChi Key | ITARRJJJADSSAW-JYSHFMIGSA-N |
| InChi Code | InChI=1S/C27H26F3NO3/c1-18-20(9-6-10-23(18)21-7-4-3-5-8-21)12-13-22-15-19(11-14-24(22)27(28,29)30)16-31-26(2,17-32)25(33)34/h3-15,31-32H,16-17H2,1-2H3,(H,33,34)/b13-12+/t26-/m0/s1 |
| Chemical Name | (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid |
| 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 (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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 Vivo | PD-1-IN-24 (compound 1, 15 mg/kg, PO, BID) in the subcutaneous 4T1 murine breast cancer model in BALB/c mice shows a TGI(%) of 19.96%[1]. Compound 1, 15 mg/kg, PO, BID, and PD-1-IN- 24 (compound 1), with TGI%s of 35.59% (30 mg/kg), 38.87% (60 mg/kg), and 47.35% (120 mg/kg), respectively, exhibit dose-dependent inhibition of tumor growth in Bl6F10 models[1]. |
| References |
[1]. Combination of small molecule inhibitor of the PD-1/PD-L1 interaction and anti-PD-1 antibody for treatment of cancer. Patent WO 2021052386. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (212.99 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 5 mg/mL (10.65 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 50.0 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: ≥ 5 mg/mL (10.65 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 50.0 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: ≥ 5 mg/mL (10.65 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 50.0 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 | 2.1299 mL | 10.6496 mL | 21.2993 mL | |
| 5 mM | 0.4260 mL | 2.1299 mL | 4.2599 mL | |
| 10 mM | 0.2130 mL | 1.0650 mL | 2.1299 mL |