CCR1 antagonist 9 is a novel and potent CCR1 antagonist (IC50 = 6.8 nM) with anti-inflammatory activity. It nhibits CCR1chemotaxis in THP-1 cells with IC50 of 28 nM.
Physicochemical Properties
| Molecular Formula | C20H16FN5O3S |
| Molecular Weight | 425.436145782471 |
| Exact Mass | 425.095 |
| CAS # | 1220026-26-5 |
| PubChem CID | 59278314 |
| Appearance | Off-white to light yellow solid powder |
| LogP | 1.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 30 |
| Complexity | 710 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | S(C)(C1C=C(C=CN=1)CNC(C1=CN=CC2=C1C=NN2C1C=CC(=CC=1)F)=O)(=O)=O |
| InChi Key | DCHROQCNJDJPGN-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C20H16FN5O3S/c1-30(28,29)19-8-13(6-7-23-19)9-24-20(27)17-10-22-12-18-16(17)11-25-26(18)15-4-2-14(21)3-5-15/h2-8,10-12H,9H2,1H3,(H,24,27) |
| Chemical Name | 1-(4-fluorophenyl)-N-[(2-methylsulfonylpyridin-4-yl)methyl]pyrazolo[3,4-c]pyridine-4-carboxamide |
| 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 | CCR1 antagonist 9 (compound 19e) inhibits THP-1 cells' CCR1 chemotaxis at an IC50 of 28 nM. With an IC50 of 30 μM, CCR1 antagonist 9 can also inhibit hERG [1]. |
| References |
[1]. Identification of novel azaindazole CCR1 antagonist clinical candidates. Bioorg Med Chem Lett. 2019 Feb 1;29(3):441-448. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~83.33 mg/mL (~195.87 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.89 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 (4.89 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 | 2.3505 mL | 11.7525 mL | 23.5051 mL | |
| 5 mM | 0.4701 mL | 2.3505 mL | 4.7010 mL | |
| 10 mM | 0.2351 mL | 1.1753 mL | 2.3505 mL |