TMP780 (TMP-780) is a novel and potent agonist of RORγt (IC50 = 13 nM) with the potential to be used for the treatment of cutaneous inflammatory disorders.
Physicochemical Properties
| Molecular Formula | C31H30N2O4 |
| Molecular Weight | 494.580908298492 |
| Exact Mass | 494.22 |
| CAS # | 1422053-03-9 |
| Related CAS # | TMP778;1422053-04-0 |
| PubChem CID | 145925629 |
| Appearance | White to off-white solid powder |
| LogP | 5.6 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 37 |
| Complexity | 758 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | O1C2C=CC(=CC=2C=C1[C@@H](C1C(C)=NOC=1C)O)CC(N[C@@H](C1C=CC=CC=1)C1C=CC(C)=CC=1C)=O |
| InChi Key | DIURRJOJDQOMFC-CONSDPRKSA-N |
| InChi Code | InChI=1S/C31H30N2O4/c1-18-10-12-25(19(2)14-18)30(23-8-6-5-7-9-23)32-28(34)16-22-11-13-26-24(15-22)17-27(36-26)31(35)29-20(3)33-37-21(29)4/h5-15,17,30-31,35H,16H2,1-4H3,(H,32,34)/t30-,31-/m0/s1 |
| Chemical Name | 2-[2-[(R)-(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide |
| Synonyms | TMP780 TMP-780 |
| 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
| References |
[1]. Pharmacologic inhibition of RORγt regulates Th17 signature gene expression and suppresses cutaneous inflammation in vivo. J Immunol. 2014 Mar 15;192(6):2564-75. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~220 mg/mL (~444.82 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 5.5 mg/mL (11.12 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 55.0 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: ≥ 5.5 mg/mL (11.12 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 55.0 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 | 2.0219 mL | 10.1096 mL | 20.2192 mL | |
| 5 mM | 0.4044 mL | 2.0219 mL | 4.0438 mL | |
| 10 mM | 0.2022 mL | 1.0110 mL | 2.0219 mL |