Physicochemical Properties
| Molecular Formula | C49H59CLN8O8S2 |
| Molecular Weight | 987.624568223953 |
| Exact Mass | 986.358 |
| CAS # | 2683008-37-7 |
| PubChem CID | 162679304 |
| Appearance | White to off-white solid powder |
| LogP | 6.4 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 20 |
| Heavy Atom Count | 68 |
| Complexity | 1750 |
| Defined Atom Stereocenter Count | 5 |
| SMILES | CC1=C(SC2N3C(=NN=C3[C@H](CC(=O)OCCOCCCOCC(=O)N[C@@H](C(C)(C)C)C(N3C[C@H](O)C[C@H]3C(=O)N[C@H](C3C=CC(C4=C(N=CS4)C)=CC=3)C)=O)N=C(C3C=CC(Cl)=CC=3)C1=2)C)C |
| InChi Key | CWTFXHWWWKKEQI-QQRWPDCKSA-N |
| InChi Code | InChI=1S/C49H59ClN8O8S2/c1-27-30(4)68-48-41(27)42(33-14-16-35(50)17-15-33)53-37(45-56-55-31(5)58(45)48)23-40(61)66-21-20-64-18-9-19-65-25-39(60)54-44(49(6,7)8)47(63)57-24-36(59)22-38(57)46(62)52-28(2)32-10-12-34(13-11-32)43-29(3)51-26-67-43/h10-17,26,28,36-38,44,59H,9,18-25H2,1-8H3,(H,52,62)(H,54,60)/t28-,36+,37-,38-,44+/m0/s1 |
| Chemical Name | 2-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]ethyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate |
| 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 | BRD4 6 nM (DC50) BRD2 1 nM (DC50) BRD3 4 nM (DC50) VHL |
| ln Vitro | OARV-771 exhibits an antiproliferative effect with an EC50 value of 4 nM in MV4;11[1] |
| References |
[1]. Amide-to-Ester Substitution as a Strategy for Optimizing PROTAC Permeability and Cellular Activity. J Med Chem. 2021;64(24):18082-18101. |
Solubility Data
| Solubility (In Vitro) | DMSO : 100 mg/mL (101.25 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (2.53 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 (2.53 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 (2.53 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 | 1.0125 mL | 5.0627 mL | 10.1254 mL | |
| 5 mM | 0.2025 mL | 1.0125 mL | 2.0251 mL | |
| 10 mM | 0.1013 mL | 0.5063 mL | 1.0125 mL |