Physicochemical Properties
| Molecular Formula | C29H34CL2FN3O3 |
| Molecular Weight | 562.502969264984 |
| Exact Mass | 438.094 |
| CAS # | 2092923-21-0 |
| Related CAS # | (R)-VU 6008667;2097818-14-7 |
| PubChem CID | 134824563 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 4.7 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 31 |
| Complexity | 738 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | ClC1C=CC2=C(C=1)NC([C@@]12[C@@H](C2C=CC=C(C=2F)Cl)[C@H](C(NC2CCC(CC2)O)=O)N[C@H]1CC(C)(C)C)=O |
| InChi Key | XMSLRELXMCKGCB-DEOSSOPVSA-N |
| InChi Code | InChI=1S/C24H17ClF2N2O2/c1-14-12-16(7-8-19(14)25)24-18-5-3-2-4-17(18)23(31)29(24)11-10-28(24)22(30)15-6-9-20(26)21(27)13-15/h2-9,12-13H,10-11H2,1H3/t24-/m0/s1 |
| Chemical Name | (9bS)-9b-(4-chloro-3-methylphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one |
| 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. |
| 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 Vivo | A half-life of 2.3 hours (t1/2 = 2.3 hr) is shown by the volume (Vss = 7.4 L/kg) of VU 6008667 (1 mg/kg or 3 mg/kg, with lesser deposition) and the above clearance rate. |
| Animal Protocol |
Animal/Disease Models: RAT (PK Study)[1] Doses: 1 mg/kg; , CLp = 82 mL/min/kg, showing porous bioavailability of 17% (17%F)[1]. 3 mg/kg Route of Administration: Oral Administration Experimental Results: Desirably short half-life (t1/2= 2.3 hrs (hrs (hours))) and moderate oral bioavailability (17% F) in rats. |
| References |
[1]. Continued optimization of the M5 NAM ML375: Discovery of VU6008667, an M5 NAM with high CNS penetration and a desired short half-life in rat for addiction studies. Bioorg Med Chem Lett. 2017 Mar 15;27(6):1356-1359. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~227.87 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.70 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 25.0 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: ≥ 2.5 mg/mL (5.70 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 25.0 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 | 1.7778 mL | 8.8889 mL | 17.7778 mL | |
| 5 mM | 0.3556 mL | 1.7778 mL | 3.5556 mL | |
| 10 mM | 0.1778 mL | 0.8889 mL | 1.7778 mL |