Physicochemical Properties
| Molecular Formula | C15H13CLF2N4O3S2 |
| Molecular Weight | 434.87 |
| Exact Mass | 434.008 |
| CAS # | 2653254-31-8 |
| PubChem CID | 156525534 |
| Appearance | White to yellow solid powder |
| LogP | 2.8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 27 |
| Complexity | 598 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | N(C1C=CC=C(C=1)Cl)(S(=O)(=O)CC)CC1=NC=C(C2=NN=C(O2)C(F)F)S1 |
| InChi Key | DAMJZODYLBMFHQ-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C15H13ClF2N4O3S2/c1-2-27(23,24)22(10-5-3-4-9(16)6-10)8-12-19-7-11(26-12)14-20-21-15(25-14)13(17)18/h3-7,13H,2,8H2,1H3 |
| Chemical Name | N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]ethanesulfonamide |
| 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 | HDAC6 |
| ln Vivo | In BAG3cKO mice, TYA-018 (15 mg/kg, oral gavage, daily, for 8 weeks) decreases Nppb expression and avoids sarcomere degradation [1]. |
| Animal Protocol |
Animal/Disease Models: BAG3cKO mice[1] Doses: 15 mg/kg Route of Administration: po (oral gavage), daily, starting at 2 months old, for 8 weeks Experimental Results: Conferred cardioprotection in mice. Dramatically diminished Nppb expression to near WT. diminished fibrosis in BAG3cKO mice, although not Dramatically. partially restored protein expression of FLNC, PINK1, VDAC2, and p62 to amounts similar to WT mice. Dramatically diminished the percentage of cardiomyocytes with damaged and diminished sarcomeres in BAG3cKO mice. Dramatically diminished mitochondrial content to amounts similar to WT mice. |
| References |
[1]. Phenotypic screening with deep learning identifies HDAC6 inhibitors as cardioprotective in a BAG3 mouse model of dilated cardiomyopathy. Sci Transl Med. 2022 Jul 6;14(652):eabl5654. |
Solubility Data
| Solubility (In Vitro) | DMSO : 100 mg/mL (229.95 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (5.75 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication. 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 (5.75 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 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 (5.75 mM) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution; with ultrasonication. 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 | 2.2995 mL | 11.4977 mL | 22.9954 mL | |
| 5 mM | 0.4599 mL | 2.2995 mL | 4.5991 mL | |
| 10 mM | 0.2300 mL | 1.1498 mL | 2.2995 mL |