Physicochemical Properties
| Molecular Formula | C28H37CLF3N3O3 |
| Molecular Weight | 556.059897184372 |
| Exact Mass | 555.247 |
| CAS # | 1427058-33-0 |
| PubChem CID | 71293692 |
| Appearance | White to off-white solid powder |
| LogP | 2.3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 8 |
| Heavy Atom Count | 38 |
| Complexity | 877 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | ClC1=CC=CC(C(F)(F)F)=C1CN1CC(C)[C@@](C(NC2CCN(CC3=CCCCC3)CC2)=O)(CC(=O)O)C1 |
| InChi Key | JTJKDYLEMNXXER-UZTOHYMASA-N |
| InChi Code | InChI=1S/C28H37ClF3N3O3/c1-19-15-35(17-22-23(28(30,31)32)8-5-9-24(22)29)18-27(19,14-25(36)37)26(38)33-21-10-12-34(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H,33,38)(H,36,37)/t19-,27+/m0/s1 |
| Chemical Name | 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic 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
| ln Vitro | E6130 is an oral, highly selective, and active modulator of CX3CR1 that inhibits the chemotaxis of human peripheral blood natural killer cells elicited by fractalkine (IC50, 4.9 nM) and downregulates the expression of CX3CR1 on the surface of CD56+ NK cells (EC50, 5.2 nM). In addition, E6130 demonstrated agonistic action towards GTPγS binding (EC50 = 133 nM) and β-arrestin recruitment (EC50 = 2.4 μM) via CX3CR1 in membranes expressing CX3CR1 [1]. |
| ln Vivo | In a mouse model of colitis created by oxazolone and a mouse model of colitis caused by CD4+ CD45RBhigh T cell transfer, E6130 (10 or 30 mg/kg, orally) decreases several parameters associated with inflammatory bowel disease [1]. |
| References |
[1]. E6130, a Novel CX3C Chemokine Receptor 1 (CX3CR1) Modulator, Attenuates Mucosal Inflammation and Reduces CX3CR1+ Leukocyte Trafficking in Mice with Colitis. Mol Pharmacol. 2017 Nov;92(5):502-509. |
Solubility Data
| Solubility (In Vitro) | DMSO : ≥ 250 mg/mL (~449.59 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.74 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 (3.74 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 20.8 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: ≥ 2.08 mg/mL (3.74 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 | 1.7984 mL | 8.9918 mL | 17.9837 mL | |
| 5 mM | 0.3597 mL | 1.7984 mL | 3.5967 mL | |
| 10 mM | 0.1798 mL | 0.8992 mL | 1.7984 mL |