Physicochemical Properties
| Molecular Formula | C41H38FN5O4S |
| Molecular Weight | 715.834931850433 |
| Exact Mass | 715.262 |
| CAS # | 1902114-15-1 |
| PubChem CID | 121276461 |
| Appearance | White to off-white solid powder |
| LogP | 6.8 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 52 |
| Complexity | 1290 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | S1C(C(NC2C(=CC=CC=2C)F)=O)=CC2=C1C1C=CC=CC=1N(C(C1C=CC(=CC=1)NC(C1=CC(C)=CN=C1N1CC3(CCOCC3)C1)=O)=O)CC2 |
| InChi Key | VTCJNYICQADBJD-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C41H38FN5O4S/c1-25-20-31(37(43-22-25)46-23-41(24-46)15-18-51-19-16-41)38(48)44-29-12-10-27(11-13-29)40(50)47-17-14-28-21-34(52-36(28)30-7-3-4-9-33(30)47)39(49)45-35-26(2)6-5-8-32(35)42/h3-13,20-22H,14-19,23-24H2,1-2H3,(H,44,48)(H,45,49) |
| Chemical Name | N-(2-fluoro-6-methylphenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide |
| Synonyms | PC786; PC 786; PC-786 |
| 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 Note: (1). This product requires protection from light (avoid light exposure) during transportation and storage.(2). Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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 | In -2 cells, PC786 was found to exhibit strong and specific antiviral activity against laboratory-adapted or clinically isolated RSV-A (IC50, <0.09 to 0.71 nM) and RSV-B (IC50, 1.3 to 50.6 nM) by blocking cytotoxic effects. With an IC50 of 0.50±0.0014 nM and an IC90 of 0.63±0.035 nM, PC786 suppresses RSV A2 activity. RSV B WST activity is inhibited by PC786, with IC50 and IC90 values of 27.3±0.77 nM and 57.1±3.87 nM, respectively. When known RSV A clinical isolates are used, PC786 significantly reduces their cytopathic effect (CPE) (IC50, 0.14 to 3.2 nM). A variety of low-passage clinical isolates of RSV A (IC50, 0.42 nM [median]) and RSV B (IC50, 17.5 nM [median]) have been shown to potently suppress CPE when exposed to PC786, as well [1]. |
| ln Vivo | It was discovered that treating RSV A2-infected BALB/c mice with PC786 intratracheally (it) or intranasally (in) once daily on days 1 through 3 reduced the amount of virus in their lungs. When the drug was administered at 2 mg/mL (40 μg/mouse [approximately 1.6 mg/kg body weight]) or 80 μg/mouse [approximately 3.2 mg/kg] for treatment, the viral loads were below detection thresholds[1]. |
| References |
[1]. Preclinical Characterization of PC786, an Inhaled Small-Molecule Respiratory Syncytial Virus L Protein Polymerase Inhibitor. Antimicrob Agents Chemother. 2017 Aug 24;61(9). pii: e00737-17. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~130 mg/mL (~181.61 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 3.25 mg/mL (4.54 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 32.5 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: 3.25 mg/mL (4.54 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 32.5 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: ≥ 3.25 mg/mL (4.54 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 32.5 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 | 1.3970 mL | 6.9848 mL | 13.9696 mL | |
| 5 mM | 0.2794 mL | 1.3970 mL | 2.7939 mL | |
| 10 mM | 0.1397 mL | 0.6985 mL | 1.3970 mL |