-X77 Chemical Structure.png)
Physicochemical Properties
| Molecular Formula | C27H33N5O2 |
| Molecular Weight | 459.58 |
| Exact Mass | 463.294 |
| Elemental Analysis | C, 70.56; H, 7.24; N, 15.24; O, 6.96 |
| CAS # | 2144491-78-9 |
| Related CAS # | MUN91789; |
| PubChem CID | 132058207 |
| Appearance | White to off-white solid powder |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 694.0±55.0 °C at 760 mmHg |
| Flash Point | 373.5±31.5 °C |
| Vapour Pressure | 0.0±2.2 mmHg at 25°C |
| Index of Refraction | 1.604 |
| LogP | 2.52 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 34 |
| Complexity | 679 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O=C(C(C1C=NC=CC=1)N(C(C1=CN=CN1)=O)C1C=CC(=CC=1)C(C)(C)C)NC1CCCCC1 |
| InChi Key | MUNFBYOTGGMQOS-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33) |
| Chemical Name | N-(4-(tert-butyl)phenyl)-N-(2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl)-1H-imidazole-5-carboxamide |
| Synonyms | CPD77; CPD-77; CPD 77; MUN91789; MUN-91789; MUN 91789; |
| 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 | Kd: 0.057 μM (SARS-CoV-2 Mpro)[2] |
| ln Vitro | To SARS-CoV-2 Mpro (PDB code: 6W63), X77 can bind. One of the most significant pharmacological targets among coronaviruses is SARS-CoV-2 Mpro, the primary protease of the virus (PDB code: 6W63) [1]. |
| References |
[1]. Drug Repurposing Approach Targeted Against Main Protease of SARS-CoV-2 Exploiting ‘Neighbourhood Behaviour’ in 3D Protein Structural Space and 2D Chemical Space of Small Molecules. [2]. Computational discovery of small drug-like compounds as potential inhibitors of SARS-CoV-2 main protease. J Biomol Struct Dyn. |
Solubility Data
| Solubility (In Vitro) | DMSO : 250 mg/mL (543.97 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.53 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 20.8 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: ≥ 2.08 mg/mL (4.53 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 20.8 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: ≥ 2.08 mg/mL (4.53 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 20.8 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 | 2.1759 mL | 10.8795 mL | 21.7590 mL | |
| 5 mM | 0.4352 mL | 2.1759 mL | 4.3518 mL | |
| 10 mM | 0.2176 mL | 1.0879 mL | 2.1759 mL |