 Chemical Structure.png)
Physicochemical Properties
| Molecular Formula | C32H42CL2FN3O7 |
| Molecular Weight | 670.596190929413 |
| Exact Mass | 669.238 |
| CAS # | 2446618-18-2 |
| PubChem CID | 164888953 |
| Appearance | Off-white to yellow solid powder |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 11 |
| Heavy Atom Count | 45 |
| Complexity | 842 |
| Defined Atom Stereocenter Count | 6 |
| SMILES | [C@@H](O)([C@@H](O)CNC)[C@H](O)[C@H](O)CO.C(N1[C@@H](CC2C3=CC=CC=C3NC=2[C@H]1C1C(=CC(/C=C/C(=O)O)=CC=1Cl)Cl)C)C(F)(C)C |
| InChi Key | QLOWUROBGXPIGD-DAIKAQOVSA-N |
| InChi Code | InChI=1S/C25H25Cl2FN2O2.C7H17NO5/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32;1-8-2-4(10)6(12)7(13)5(11)3-9/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32);4-13H,2-3H2,1H3/b9-8+;/t14-,24-;4-,5+,6+,7+/m10/s1 |
| Chemical Name | (E)-3-[3,5-dichloro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol |
| 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
| ln Vivo | Superior PK profiles make taragarestrant (D-0502) a good candidate for clinical development[1]. |
| References |
[1]. Abstract 5776: Pharmacologic and PK/PD study of D-0502: An orally bioavailable SERD with potent antitumor activity in ER-positive breast cancer cell lines and xenograft models. 2018 Jul 1;78(13):5776. [2]. WHO Drug Information. International Nonproprietary Names for Pharmaceutical. |
Solubility Data
| Solubility (In Vitro) | DMSO: 20.83 mg/mL (31.06 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.10 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 20.8 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: ≥ 2.08 mg/mL (3.10 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 20.8 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: ≥ 2.08 mg/mL (3.10 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 20.8 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 | 1.4912 mL | 7.4560 mL | 14.9120 mL | |
| 5 mM | 0.2982 mL | 1.4912 mL | 2.9824 mL | |
| 10 mM | 0.1491 mL | 0.7456 mL | 1.4912 mL |