Physicochemical Properties
| Molecular Formula | C19H15CLFNO2S |
| Molecular Weight | 375.844306230545 |
| Exact Mass | 375.049 |
| CAS # | 860033-06-3 |
| Related CAS # | L 888607 Racemate;1030017-51-6;(R)-L 888607;2446042-90-4 |
| PubChem CID | 44403763 |
| Appearance | Light yellow to yellow solid powder |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 583.8±50.0 °C at 760 mmHg |
| Flash Point | 306.9±30.1 °C |
| Vapour Pressure | 0.0±1.7 mmHg at 25°C |
| Index of Refraction | 1.689 |
| LogP | 4.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 25 |
| Complexity | 502 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | C1(=CC=C2C(=C1)N1CC[C@@H](CC(=O)O)C1=C2SC1=CC=C(Cl)C=C1)F |
| InChi Key | GSBAVONRPNJJOH-NSHDSACASA-N |
| InChi Code | InChI=1S/C19H15ClFNO2S/c20-12-1-4-14(5-2-12)25-19-15-6-3-13(21)10-16(15)22-8-7-11(18(19)22)9-17(23)24/h1-6,10-11H,7-9H2,(H,23,24)/t11-/m0/s1 |
| Chemical Name | 2-[(3S)-4-(4-chlorophenyl)sulfanyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid |
| Synonyms | L 888,607; L888,607; L-888,607 |
| 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 | L 888607, with a Ki value of 4 nM, exhibits strong affinity for the human CRTH2 receptor[1]. A certain affinity, with a Ki value of 211 nM, is exhibited by L 888607 for the human DP receptor(1). When it comes to CRTH2 receptors, L 888607 shows a comparatively strong selectivity[1]. A 0.4 nM EC50 value for L 888607 indicates that it has agonistic activity on both endogenously expressed and recombinant CRTH2 receptors[1]. The eosinophil chemotaxis is stimulated by L 888607 (100 nM, 20 minutes) [1]. |
| ln Vivo | L-888607 (5 mg/kg intravenously as a single dose or 20 mg/kg orally as a single dose) has demonstrated a fair degree of stability in vivo [1]. |
| Cell Assay |
Immunofluorescence[1] Cell Types: Human Eosinophils Tested Concentrations: 100 nM Incubation Duration: 20 minutes Experimental Results: Significant stimulation of eosinophil migration towards the bottom chamber. |
| Animal Protocol |
Animal/Disease Models: Male (ICR) BR mouse [1] Doses: 5 mg/kg, 20 mg/kg Route of Administration: intravenous (iv) (iv)injection, 5 mg/kg, single dose or oral administration, 20 mg/kg, single dose Experimental Results: No obvious side effects were seen. |
| References |
[1]. Gervais FG, Identification of a potent and selective synthetic agonist at the CRTH2 receptor. Mol Pharmacol. 2005 Jun;67(6):1834-9. |
Solubility Data
| Solubility (In Vitro) | DMSO : ≥ 150 mg/mL (~399.11 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.65 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 (6.65 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 | 2.6607 mL | 13.3035 mL | 26.6071 mL | |
| 5 mM | 0.5321 mL | 2.6607 mL | 5.3214 mL | |
| 10 mM | 0.2661 mL | 1.3304 mL | 2.6607 mL |