Physicochemical Properties
| Molecular Formula | C22H21N3O |
| Molecular Weight | 343.421644926071 |
| Exact Mass | 343.168 |
| CAS # | 1515887-44-1 |
| PubChem CID | 90033751 |
| Appearance | White to off-white solid powder |
| LogP | 3.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 26 |
| Complexity | 453 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | OC(C1C=CN=CC=1)C1=NC2C=CC=CC=2N1CC1C=C(C)C=CC=1C |
| InChi Key | MKABLXAUPLCAHG-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C22H21N3O/c1-15-7-8-16(2)18(13-15)14-25-20-6-4-3-5-19(20)24-22(25)21(26)17-9-11-23-12-10-17/h3-13,21,26H,14H2,1-2H3 |
| Chemical Name | [1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-pyridin-4-ylmethanol |
| 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: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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 | UCB-5307 suppresses L57F TNF but not wild-type TNF. UCB-5307 has a T1/2 of 3.3 hours[1]. The preformed hTNF/hTNFR1 complex is destroyed by UCB-5307, which also disassembles the preformed complex and preloads hTNF with UCB-5307 to block one receptor binding [1]. In order to stabilize the twisted trimer body and decrease signaling through TNFR1, UCB-5307 binds to a pocket in the center of the TNF trimer, which is formed by the movement of TNF [1]. |
| References |
[1]. Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer. Nat Commun. 2019 Dec 19;10(1):5795. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~145.59 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.28 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 (7.28 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 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 (7.28 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.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.9119 mL | 14.5594 mL | 29.1189 mL | |
| 5 mM | 0.5824 mL | 2.9119 mL | 5.8238 mL | |
| 10 mM | 0.2912 mL | 1.4559 mL | 2.9119 mL |