Physicochemical Properties
| Molecular Formula | C31H32F2N4O8 |
| Molecular Weight | 626.604595184326 |
| Exact Mass | 626.218 |
| CAS # | 790704-42-6 |
| PubChem CID | 11273606 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 3.1 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 9 |
| Heavy Atom Count | 45 |
| Complexity | 1210 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | O=C1C(C(=O)O)=CN(C2CC2)C2C=C(N3CCC(O)(COC4C=CC(N5C(=O)O[C@@H](CNC(=O)C)C5)=CC=4F)CC3)C(=CC1=2)F |
| InChi Key | YEDRNPDLVCNIAV-FQEVSTJZSA-N |
| InChi Code | InChI=1S/C31H32F2N4O8/c1-17(38)34-13-20-14-37(30(42)45-20)19-4-5-27(24(33)10-19)44-16-31(43)6-8-35(9-7-31)26-12-25-21(11-23(26)32)28(39)22(29(40)41)15-36(25)18-2-3-18/h4-5,10-12,15,18,20,43H,2-3,6-9,13-14,16H2,1H3,(H,34,38)(H,40,41)/t20-/m0/s1 |
| Chemical Name | 7-[4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxypiperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-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
| References |
[1]. In vitro activity of MCB3681 against Clostridium difficile strains. Anaerobe 28 (2014) 216-219. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~62.5 mg/mL (~99.74 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.32 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 20.8 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: ≥ 2.08 mg/mL (3.32 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 20.8 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 | 1.5959 mL | 7.9796 mL | 15.9591 mL | |
| 5 mM | 0.3192 mL | 1.5959 mL | 3.1918 mL | |
| 10 mM | 0.1596 mL | 0.7980 mL | 1.5959 mL |