Physicochemical Properties
| Molecular Formula | C33H35N3O7S2 |
| Molecular Weight | 649.776906251907 |
| Exact Mass | 649.191 |
| CAS # | 2095432-57-6 |
| Related CAS # | FASN-IN-4;1375105-96-6 |
| PubChem CID | 124201614 |
| Appearance | White to off-white solid powder |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 45 |
| Complexity | 1060 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | KCCMVJUNHJQOGU-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C26H27N3O4S.C7H8O3S/c30-25-17-33-26(18-29(25)22-7-8-22)11-14-28(15-12-26)34(31,32)23-9-5-19(6-10-23)21-4-3-20-2-1-13-27-24(20)16-21;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,9-10,13,16,22H,7-8,11-12,14-15,17-18H2;2-5H,1H3,(H,8,9,10) |
| Chemical Name | 4-cyclopropyl-9-(4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;4-methylbenzenesulfonic 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 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
| Targets | IC50: 10 nM (FASN)[1] EC50: 18.6?nM (SARS-CoV-2)[2] |
| ln Vitro | FASN-IN-4 tosylate, a FASN inhibitor, has the potential to be used in COVID-19 study while blocking SARS-CoV-2 replication[2]. |
| References |
[1]. Fatty acid synthase inhibitors. WO2012064642A1. [2]. Pharmacological inhibition of fatty acid synthesis blocks SARS-CoV-2 replication. Nat Metab. 2021 Nov;3(11):1466-1475. |
Solubility Data
| Solubility (In Vitro) | DMSO : 12.5 mg/mL (19.24 mM |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.25 mg/mL (1.92 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 12.5 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. Solubility in Formulation 2: ≥ 1.25 mg/mL (1.92 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 12.5 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: ≥ 1.25 mg/mL (1.92 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 12.5 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 | 1.5390 mL | 7.6949 mL | 15.3898 mL | |
| 5 mM | 0.3078 mL | 1.5390 mL | 3.0780 mL | |
| 10 mM | 0.1539 mL | 0.7695 mL | 1.5390 mL |