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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.
| Targets |
Retinoic acid receptor-related orphan receptor γt (RORγt) [1].
No specific IC₅₀ or Kᵢ values were reported for TMP780. |
|---|---|
| ln Vitro |
TMP780 is one of the four diastereomers separated from the racemic compound TMP536 (a potent benzofuran derivative RORγt inverse agonist with an IC₅₀ of 0.023 μM in the FRET assay and 0.2 μM in the IL-17F promoter assay). However, its individual activity data were not provided in the text or figure [1].
|
| Enzyme Assay |
FRET Assay: TMP780 was tested in the FRET-based molecular screening assay as one of the diastereomers derived from TMP536. The assay consisted of the human RORγt ligand-binding domain and the SRC1 cofactor peptide. However, no specific IC₅₀ value or detailed result for TMP780 was reported [1].
|
| Cell Assay |
IL-17F Promoter Assay: TMP780 was tested in the IL-17F promoter-driven luciferase reporter assay in Jurkat cells stably expressing RORγt. However, no specific IC₅₀ value or detailed result for TMP780 was reported [1].
|
| References | |
| Additional Infomation |
TMP780 is one of the four diastereomers obtained from the separation of the racemic RORγt inverse agonist TMP536. The compound was tested alongside TMP774, TMP776, and TMP778. Among these, TMP778 showed markedly improved potency in both FRET and IL-17F promoter assays, while TMP776 displayed little to no inverse agonist activity. The specific activity of TMP780 was not detailed [1].
|
| Molecular Formula |
C31H30N2O4
|
|---|---|
| Molecular Weight |
494.580908298492
|
| Exact Mass |
494.22
|
| CAS # |
1422053-03-9
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| 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; TMP780; 1422053-03-9; 2-(2-((R)-(3,5-Dimethylisoxazol-4-yl)(hydroxy)methyl)benzofuran-5-yl)-N-((S)-(2,4-dimethylphenyl)(phenyl)methyl)acetamide; 2-[2-[(R)-(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide; 1422171-08-1; 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)
|
| Solubility (In Vitro) |
DMSO : ~220 mg/mL (~444.82 mM)
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|---|---|
| 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 |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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