Physicochemical Properties
| Molecular Formula | C52H56CLF3N6O7S3 |
| Molecular Weight | 1065.68025875092 |
| Exact Mass | 1064.301 |
| CAS # | 1391107-54-2 |
| PubChem CID | 71456995 |
| Appearance | Typically exists as solid at room temperature |
| LogP | 8.3 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 16 |
| Rotatable Bond Count | 18 |
| Heavy Atom Count | 72 |
| Complexity | 1930 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | CCN1C(=C(C(=C1C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)N[C@H](CCN7CCC(CC7)O)CSC8=CC=CC=C8)S(=O)(=O)C(F)(F)F)C(=O)O)C |
| InChi Key | WQCBFZDVUJBJNR-RRHRGVEJSA-N |
| InChi Code | InChI=1S/C52H56ClF3N6O7S3/c1-3-62-35(2)48(51(64)65)49(50(62)36-12-14-38(53)15-13-36)37-8-7-9-42(32-37)61-30-28-60(29-31-61)41-18-16-39(17-19-41)58-72(68,69)45-20-21-46(47(33-45)71(66,67)52(54,55)56)57-40(34-70-44-10-5-4-6-11-44)22-25-59-26-23-43(63)24-27-59/h4-21,32-33,40,43,57-58,63H,3,22-31,34H2,1-2H3,(H,64,65)/t40-/m1/s1 |
| Chemical Name | 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic 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 |
| 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 | BM 957 (compound 30) which has an ethyl group, and compound 31 (BM 957, which has an isopropyl group), both bind to Bcl-2 and Bcl-xL very strongly. In contrast, BM 957 and 31 bind to Bcl-xL with IC50 values of 6.0 and 3.9 nM, respectively (Ki values of 1.2 and 0.8 nM), and BM 957 and 31 bind to Bcl-2 with IC50 values of 5.4 and 4.0 nM, respectively. 3.9 and 6.0 nM). value less than 1 nM). In these two cancer cell lines (H1417 and H146), the IC50 values of BM 957 were 21 nM and 22 nM, respectively. Though at different potencies, all of these substances cause cell death in a dose-dependent manner. Despite the fact that BM 957 and 31 have many times the potency of 1 and 2. The following concentrations of BM 957: 10 nM, 100 nM, and 30 nM all significantly increased PARP cleavage and caspase-3 activation. As a result, these three substances' ability to cause PARP cleavage and caspase-3 activation in H146 cells is compatible with their ability to cause cell death [1]. |
| ln Vivo | The findings demonstrated that daily intravenous injections of 50 mg/kg, 28 mg/kg, 25 mg/kg BM 957, and 31 mg/kg, five days a week for two weeks, were well tolerated by SCID mice. less than 10% weight loss was tolerated. Weight loss of over 10% was observed with higher doses of these substances (75 mg/kg at 28 years, 50 mg/kg at 30 years, and 25 mg/kg at 31 years). A single intravenous dosage of either BM 957 (25 mg/kg) or 28 (50 mg/kg) was administered to mice with H146 tumors. The findings demonstrated that while compound 28 at a dose of 50 mg/kg successfully slowed tumor development, tumor regression could not be induced by it. By comparison, full tumor regression was achieved with BM 957 at a dose of 25 mg/kg. Five of the seven mice given BM 957 treatment were still tumor-free at day 58, having all been tumor-free at day 47. In animals carrying tumors, compound 28 and BM 957 were both well tolerated, which is consistent with the results from our MTD studies. In comparison to vehicle controls, none of the treated animals lost more than 10% of their body weight, and all of them quickly gained it back after the treatment was stopped. Consequently, this in vivo study demonstrated that BM 957 was more efficacious than 28 and that it produced full and long-lasting tumor shrinkage in the H146 xenograft tumor model [1]. |
| References |
[1]. Structure-based discovery of BM-957 as a potent small-molecule inhibitor of Bcl-2 and Bcl-xL capable of achieving complete tumor regression. J Med Chem. 2012 Oct 11;55(19):8502-14. |
Solubility Data
| Solubility (In Vitro) | May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples |
| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples. Injection Formulations (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] *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. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Oral Formulations Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 0.9384 mL | 4.6918 mL | 9.3837 mL | |
| 5 mM | 0.1877 mL | 0.9384 mL | 1.8767 mL | |
| 10 mM | 0.0938 mL | 0.4692 mL | 0.9384 mL |