Physicochemical Properties
| Molecular Formula | C16H14CLFN6O3 |
| Molecular Weight | 392.772164821625 |
| Exact Mass | 392.08 |
| Elemental Analysis | C, 48.93; H, 3.59; Cl, 9.03; F, 4.84; N, 21.40; O, 12.22 |
| CAS # | 1799681-85-8 |
| PubChem CID | 118166560 |
| Appearance | White to off-white solid powder |
| LogP | -0.4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 27 |
| Complexity | 499 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | C1=CC(=CC=C1C2=NN(N=N2)C[C@H](CC(=O)O)N)OC3=C(C=C(C=N3)Cl)F |
| InChi Key | ZEGMEJVULDALSH-NSHDSACASA-N |
| InChi Code | InChI=1S/C16H14ClFN6O3/c17-10-5-13(18)16(20-7-10)27-12-3-1-9(2-4-12)15-21-23-24(22-15)8-11(19)6-14(25)26/h1-5,7,11H,6,8,19H2,(H,25,26)/t11-/m0/s1 |
| Chemical Name | (S)-3-amino-4-(5-(4-((5-chloro-3-fluoropyridin-2-yl)oxy)phenyl)-2H-tetrazol-2-yl)butanoic acid |
| Synonyms | LYS-006 LYS 006 LYS006 |
| 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 | The modulation of arginine 7-amino-4-methylcoumarin (AMC) manpower (Arg-AMC), catalyzed by LTA4H, is inhibited by LTA4H-IN-1 (15 min) with an IC50 of 2 nM [1]. In the human whole blood assay (hWB), LTA4H-IN-1 (30 min) suppresses LTB4 production with an IC50 of 167 nM [1]. |
| ln Vivo | LTA4H-IN-1 (0.3 mg/kg; one pass) reduced LTB4 release in mice by -43% as compared to vehicle [1]. |
| References |
[1]. Heteroaryl butanoic acid derivatives as leukotriene A4 hydrolase inhibitors and their preparation, pharmaceutical compositions and use in the treatment of diseases. WO2015092740A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~254.60 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.37 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 (6.37 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 (6.37 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 | 2.5460 mL | 12.7301 mL | 25.4602 mL | |
| 5 mM | 0.5092 mL | 2.5460 mL | 5.0920 mL | |
| 10 mM | 0.2546 mL | 1.2730 mL | 2.5460 mL |