Physicochemical Properties
| Molecular Formula | C37H42BCLF2N6O6S |
| Molecular Weight | 783.09179353714 |
| Exact Mass | 782.263 |
| CAS # | 730931-46-1 |
| PubChem CID | 168008655 |
| Appearance | Brown to reddish brown solid powder |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 12 |
| Heavy Atom Count | 54 |
| Complexity | 1610 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | ClC1C=C(C(NCCC2C=CC(=CC=2)S(NC(NC2CCCCC2)=O)(=O)=O)=O)C(=C(C=1)NC(CCC1C=CC2=CC3=C(C)C=C(C)N3[B-]([N+]2=1)(F)F)=O)OC |
| InChi Key | DOQZRTREFZBLMY-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C37H42BClF2N6O6S/c1-23-19-24(2)46-33(23)22-29-12-11-28(47(29)38(46,40)41)13-16-34(48)44-32-21-26(39)20-31(35(32)53-3)36(49)42-18-17-25-9-14-30(15-10-25)54(51,52)45-37(50)43-27-7-5-4-6-8-27/h9-12,14-15,19-22,27H,4-8,13,16-18H2,1-3H3,(H,42,49)(H,44,48)(H2,43,45,50) |
| Chemical Name | 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methoxybenzamide |
| 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 (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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 | 1. The ER-Tracker working solution is prepared as follows: 1.1 Stock solution preparation: dissolve 100 μg of ER-Tracker in 128 μL DMSO to create a 1 mM stock solution. Note: It is advised to keep the stock solution frozen and to avoid repeatedly thawing and freezing it at -20°C or -80°C in the dark. 1.2 Making the working solution for ER-Tracker Dilute the stock solution to a concentration of 100 nM-1 μM using either PBS or serum-free cell culture medium. It is important that you modify the ER-Tracker working fluid concentration based on the current circumstances. 2. Suspension cells in a 6-well plate (2.1) are stained A. After three to five minutes at 4°C and 1000 g of centrifugation, discard the supernatant. Wash for five minutes each time, twice, using PBS. One x 10^6 cells per milliliter. B. After adding 1 mL of the working solution, let it sit at room temperature for five to thirty minutes. an. Discard the supernatant after centrifuging for three to four minutes at 400 g and 4°C. D. Wash for five minutes each time, twice, using PBS. E. In PBS or serum-free cell culture media, resuspend the cells. either flow cytometry monitoring or fluorescence microscopy. Cells that adhere 2.2 a. Adherent cells are cultured on sterile coverslips. B. Lift the coverslip out of the culture media and use the aspirator to remove any extra. an. To fully cover the cells, add 100 μL of working solution, shake gently, and then incubate for five to thirty minutes at room temperature. D. Use medium for five minutes each time you wash. either flow cytometry monitoring or fluorescence microscopy. Note: Cells must be resuspended prior to staining if flow cytometry is being used for detection. |
| References |
[1]. A functional equivalent of endoplasmic reticulum and Golgi in axons for secretion of locally synthesized proteins. Mol Cell Neurosci. 2009 Feb;40(2):128-42. [2]. A functional equivalent of endoplasmic reticulum and Golgi in axons for secretion of locally synthesized proteins. Mol Cell Neurosci. 2009 Feb;40(2):128-42. [3]. Fluorescent substrates for flow cytometric evaluation of efflux inhibition in ABCB1, ABCC1, and ABCG2 transporters. Anal Biochem. 2013 Jun 1;437(1):77-87. |
Solubility Data
| Solubility (In Vitro) | DMSO: 50 mg/mL (63.85 mM) |
| 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 | 1.2770 mL | 6.3850 mL | 12.7699 mL | |
| 5 mM | 0.2554 mL | 1.2770 mL | 2.5540 mL | |
| 10 mM | 0.1277 mL | 0.6385 mL | 1.2770 mL |