Physicochemical Properties
| Molecular Formula | C22H26CLFN2O4S |
| Molecular Weight | 468.969247341156 |
| Exact Mass | 468.128 |
| CAS # | 2209911-80-6 |
| Related CAS # | P-CAB agent 2;1978371-23-1 |
| PubChem CID | 141515831 |
| Appearance | Typically exists as solid at room temperature |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 10 |
| Heavy Atom Count | 31 |
| Complexity | 615 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | Cl.S(C1C=CC=C(C=1)OCCCOC)(N1C=C(CNC)C=C1C1C=CC=CC=1F)(=O)=O |
| InChi Key | JWWFXPUXOBHMCJ-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C22H25FN2O4S.ClH/c1-24-15-17-13-22(20-9-3-4-10-21(20)23)25(16-17)30(26,27)19-8-5-7-18(14-19)29-12-6-11-28-2;/h3-5,7-10,13-14,16,24H,6,11-12,15H2,1-2H3;1H |
| Chemical Name | 1-[5-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride |
| 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 | hERG potassium channels are inhibited by P-CAB agent 2 hydrochloride (100 µM) with an IC50 value of 18.69 M and an inhibition rate of 86.21%[1]< /sup>. |
| ln Vivo | Example 1 (P-CAB agent 2 hydrochloride) prevents SD rats from secreting stomach acid in response to histamine[1]. P-CAB agent 2 hydrochloride (600, 2000 mg/kg; po; once); no acute toxicity; the animal body weight of SD rats is not significantly affected by 600 mg/kg[1]. |
| Animal Protocol |
Animal/Disease Models: 180-220 g, SPF grade, male SD rats[1] Doses: 2 mg/kg Route of Administration: Po; once Experimental Results: Inhibited histamine-induced gastric acid secretion with the acid suppression rate of 55.4%. |
| References | [1]. YinLin Qin, et al. Pyrrole sulfonyl derivative, and preparation method and medical use thereof. WO2016119505A1. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (213.23 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.33 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 (5.33 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 (5.33 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 | 2.1323 mL | 10.6617 mL | 21.3233 mL | |
| 5 mM | 0.4265 mL | 2.1323 mL | 4.2647 mL | |
| 10 mM | 0.2132 mL | 1.0662 mL | 2.1323 mL |