A-967079 is a novel, potent, CNS-penetrant and selective blocker/antagonist TRPA1 channel (IC50s of 67 nM and 289 nM at human and rat TRPA1 receptors), with analgesic and antiinflammatory effects and is used in scientific research, but has not been developed for medical use.
Physicochemical Properties
| Exact Mass | 207.105 |
| CAS # | 1170613-55-4 |
| Related CAS # | 1170613-55-4 |
| PubChem CID | 60150207 |
| Appearance | White to off-white solid powder |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 324.4±34.0 °C at 760 mmHg |
| Flash Point | 150.0±25.7 °C |
| Vapour Pressure | 0.0±0.7 mmHg at 25°C |
| Index of Refraction | 1.498 |
| LogP | 3.73 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 15 |
| Complexity | 252 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | FC1C([H])=C([H])C(=C([H])C=1[H])/C(/[H])=C(/C([H])([H])[H])\C(\C([H])([H])C([H])([H])[H])=N\O[H] |
| InChi Key | HKROEBDHHKMNBZ-CHBKHGQFSA-N |
| InChi Code | InChI=1S/C12H14FNO/c1-3-12(14-15)9(2)8-10-4-6-11(13)7-5-10/h4-8,15H,3H2,1-2H3/b9-8+,14-12+ |
| Chemical Name | (1E,3E)-1-(4-Fluorophenyl)-2-methyl-1-penten-3-one oxime |
| Synonyms | A-967079A967079A 967079 |
| 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 Vivo | In Freund's adjuvant (CFA) neuronal response, systemic injection of A-967079 (30 μMol/kg, i.v.) lowers nociceptive jumping (NS) and wide dynamic range (WDR) following painful crushing of the undamaged and inflamed ipsilateral hind paw. A-967079 (30 μMol/kg, i.v.) administration in CFA-inflamed WT significantly decreased the response to destructive simulated stimulation of WDR neurons compared with baseline derivation (p=0.0013, repeated-measures seismic analysis), Kazakhstan (p=0.0001, coronary artery analysis), and other WT. This effect was similar to that seen in uninjured WT. Thirty-five minutes after injection, the highest ratio bearing level influence on inflammatory simulated-evoked activity was seen. Additionally noteworthy when compared to unimpaired correlations (repeated measures and limb coronal analyses, respectively) were injections of A-967079 into the CFA that were connected to inflammation. reduced WDR neurons' responsiveness to 10-g von Frey stimulation (p=0.0004 and p=0.0001). Thus, at the axial level (35 minutes after injection), the maximum observed reduction in von Frey-evoked activity was 67.69 ± 18.39%, which is similar to the effect of A-967079 on inflammatory stimulus-evoked activity [1]. |
| References |
[1]. TRPA1 modulation of spontaneous and mechanically evoked firing of spinal neurons in uninjured, osteoarthritic, and inflamed rats. Mol Pain. 2010 Mar 5;6:14. |
| Additional Infomation | See also: A-967079 (annotation moved to). |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~482.53 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (12.06 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 (12.06 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.) |