 Chemical Structure.png)
Physicochemical Properties
| Molecular Formula | C41H41CLN6O4 |
| Molecular Weight | 717.26 |
| Exact Mass | 716.287 |
| CAS # | 1644600-79-2 |
| Related CAS # | S65487 sulfate;2416937-01-2;S65487 hydrochloride;1644543-95-2 |
| PubChem CID | 112500313 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 5.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 52 |
| Complexity | 1300 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | N1(C)C(C2=CC(Cl)=CC=C2C(N2[C@H](CN3CCOCC3)CC3=C(C2)C=CC=C3)=O)=CC(C(N(C2C=C(C#N)N(C)C=2C)C2=CC=C(O)C=C2)=O)=C1C |
| InChi Key | VNNWQLOUMFCVJD-XIFFEERXSA-N |
| InChi Code | InChI=1S/C41H41ClN6O4/c1-26-36(41(51)48(31-10-12-34(49)13-11-31)38-21-32(23-43)44(3)27(38)2)22-39(45(26)4)37-20-30(42)9-14-35(37)40(50)47-24-29-8-6-5-7-28(29)19-33(47)25-46-15-17-52-18-16-46/h5-14,20-22,33,49H,15-19,24-25H2,1-4H3/t33-/m0/s1 |
| Chemical Name | 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide |
| 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 Vitro | S65487 attaches itself to BCL-2's BH3 hydrophobic groove. S65487 has IC50s in the low nM range and inhibits cell proliferation by inducing apoptosis in a panel of hematological cancer cell lines[1]. |
| ln Vivo | S65487, when administered intravenously (IV), completely suppresses BCL-2-dependent RS4;11 cancers in vivo. Once weekly IV injection of S65487 in conjunction with the MCL-1-specific inhibitor S64315/MIK665 results in well tolerated doses of strong and permanent tumor shrinkage in xenograft models of lymphoid malignancies in mice and rats[1]. |
| References |
[1]. Abstract 1276: Identification of S65487/VOB560 as a potent and selective intravenous 2nd-generation BCL-2 inhibitor active in wild-type and clinical mutants resistant to Venetoclax. Cancer Research. July 2021. [2]. American Association for Cancer Research, AACR. 2021.4.10-15. |
| Additional Infomation | S65487 a potent and selective BCL-2 inhibitor, and a prodrug of S55746. |
Solubility Data
| Solubility (In Vitro) | DMSO : 200 mg/mL (278.84 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (6.97 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 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 (6.97 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 | 1.3942 mL | 6.9710 mL | 13.9419 mL | |
| 5 mM | 0.2788 mL | 1.3942 mL | 2.7884 mL | |
| 10 mM | 0.1394 mL | 0.6971 mL | 1.3942 mL |