Physicochemical Properties
| Molecular Formula | C19H20CLFN4 |
| Molecular Weight | 358.8403 |
| Exact Mass | 358.136 |
| CAS # | 2369979-68-8 |
| PubChem CID | 139033723 |
| Appearance | White to yellow solid powder |
| LogP | 3.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 25 |
| Complexity | 494 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | ClC1C([H])=C([H])C2=C(C=1[H])N=C(C1C([H])=C([H])C([H])=C(C=1N2[H])F)N1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H] |
| InChi Key | SWSCWOSASZXIRK-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C19H20ClFN4/c1-2-24-8-10-25(11-9-24)19-14-4-3-5-15(21)18(14)22-16-7-6-13(20)12-17(16)23-19/h3-7,12,22H,2,8-11H2,1H3 |
| Chemical Name | 3-chloro-6-(4-ethylpiperazin-1-yl)-10-fluoro-11H-benzo[b][1,4]benzodiazepine |
| 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 | JHU37160 exhibits strong affinity for DREADD; for hM3Dq and hM4Di expressed in mouse brain slices, its Kis values are 1.9 nM and 3.6 nM, respectively [1]. JHU37160 (1-1000 nM) selectively displaces additional clozapine binding sites [1] but not the [3H]clozapine displacer in DREADD. |
| ln Vivo | JHU37160 (0.1 mg/kg; i.p.) displays strong DREADD occupancy in mice and rats [1]. JHU37160 (0.01-1 mg/kg; i.p.) specifically reduces locomotor activity in D1-hM3Dq and D1-hM4Di mice, although no evident locomotor effects were seen in WT mice [1]. |
| References |
[1]. High-potency ligands for DREADD imaging and activation in rodents and monkeys. Nat Commun. 2019 Oct 11;10(1):4627. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~139.34 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.97 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 (6.97 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 25.0 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: ≥ 2.5 mg/mL (6.97 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 | 2.7868 mL | 13.9338 mL | 27.8676 mL | |
| 5 mM | 0.5574 mL | 2.7868 mL | 5.5735 mL | |
| 10 mM | 0.2787 mL | 1.3934 mL | 2.7868 mL |