Physicochemical Properties
| Molecular Formula | C29H27N5O |
| Molecular Weight | 461.557585954666 |
| Exact Mass | 461.221 |
| CAS # | 2815263-05-7 |
| PubChem CID | 164887573 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 4.1 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 35 |
| Complexity | 643 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | XGBKJLWLVCHTCR-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C29H27N5O/c1-2-6-22(7-3-1)28-29(23-12-10-21(11-13-23)20-34-14-16-35-17-15-34)33-32-27(31-28)18-24-19-30-26-9-5-4-8-25(24)26/h1-13,19,30H,14-18,20H2 |
| Chemical Name | 4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine |
| 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
| Targets | pIC50: 8.28 ± 0.11 (GTPγS)[1] |
| ln Vitro | When evaluated at 10 μM, compound 42, or GPR84 antagonist 3, is unable to block the activities of the C3 fatty acid propionate at either FFAR2 or FFAR3[1]. |
| ln Vivo | Compound 42, also known as GPR84 antagonist 3, exhibits an excellent elimination half-life of 2.51 hours, a moderate rate of clearance, and bioavailability at a single dose of 1 mg/kg (IV) and 10 mg/kg (Orally). |
| Animal Protocol |
Animal/Disease Models: Male C57BL/6J mice (n = 3)[1] Doses: 1 mg/kg (IV), 10 mg/kg (Orally) Route of Administration: IV, po (oral gavage) once (pharmacokinetic/PK Analysis) Experimental Results: pharmacokinetic/PK Parameters of GPR84 antagonist 3 in Male C57BL/6J mice[1]. IV (1 mg/kg) PO (10 mg/kg) half-life (h) 2.51 ± 6.55 CL (mL/min/kg) 38.9 ± 13.9 Vss (L/kg ) 7.24 ± 9.2 C0 (ng/mL) 394 ± 19.1 AUCall (ng/mL·h) 420 ± 12.5 1590 ± 18.7 Tmax (h) 1 Cmax (ng/mL) 402 ± 31.8 F (%) 36.8 ± 18.7 |
| References |
[1]. Investigating the Structure-Activity Relationship of 1,2,4-Triazine G-Protein-Coupled Receptor 84 (GPR84) Antagonists. J Med Chem. 2022 Aug 10. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (216.66 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.42 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.1666 mL | 10.8328 mL | 21.6657 mL | |
| 5 mM | 0.4333 mL | 2.1666 mL | 4.3331 mL | |
| 10 mM | 0.2167 mL | 1.0833 mL | 2.1666 mL |