Physicochemical Properties
| Molecular Formula | C27H28CLN3O3S |
| Exact Mass | 509.153 |
| CAS # | 2413944-70-2 |
| Related CAS # | 2413944-70-2 |
| PubChem CID | 146445055 |
| Appearance | White to off-white solid |
| LogP | 3.9 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 35 |
| Complexity | 834 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | CC1=CC(=CC(=C1C[C@@H]2CNCCO2)C3=C4C(=NC=C3)C=C(S4)CN5C(=O)C6C(C5=O)C6(C)C)Cl |
| InChi Key | DUAGQCVAGBJSHT-ZUTUBDCJSA-N |
| InChi Code | InChI=1S/C27H28ClN3O3S/c1-14-8-15(28)9-20(19(14)10-16-12-29-6-7-34-16)18-4-5-30-21-11-17(35-24(18)21)13-31-25(32)22-23(26(31)33)27(22,2)3/h4-5,8-9,11,16,22-23,29H,6-7,10,12-13H2,1-3H3/t16-,22?,23?/m1/s1 |
| Chemical Name | 3-[[7-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione |
| Synonyms | USP7-IN-7 |
| 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: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 | USP7-IN-7 (0-1 μM) is cytotoxic to p53 wild-type neuroblastoma cell lines, with CC50 values of 1.9, 0.6, and 0.5 μM for SH-SY5Y, CHP-134, and NB-1, respectively. is cytotoxic against the p53 wild-type blood virus line, with CC50 values of 0.2, 0.2, 0.4, and 0.1 μM for M07e, OCI-AML5, MOLM13, and MM.IS, respectively. The cytotoxic effects of USP7-IN-7 (0-25 μM) on p53 mutant WHO are demonstrated by its CC50 values of 0.5, 0.2, and 0.2 μM against H526, LA-N-2, and SK-N-DZ, in that order [1]. |
| References |
[1]. UBIQUITIN-SPECIFIC-PROCESSING PROTEASE 7 (USP7) MODULATORS AND USES THEREOF. US20200095260. 2019. |
Solubility Data
| Solubility (In Vitro) | DMSO: ~75 mg/mL (~147.0 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 3.75 mg/mL (7.35 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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 37.5 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. (Please use freshly prepared in vivo formulations for optimal results.) |