WDR5-0103 is a small molecule that binds a peptide-binding pocket on WDR5 (Kd = 450 nM), inhibiting the catalytic activity of the MLL core complex in vitro (IC50 = 39 µM). WD repeat domain 5 (WDR5) plays an important role in various biological functions through the epigenetic regulation of gene transcription. WDR5 may have oncogenic effect and WDR5-mediated H3K4 methylation plays an important role in leukemogenesis.
Physicochemical Properties
| Molecular Formula | C21H25N3O4 |
| Molecular Weight | 383.448 |
| Exact Mass | 383.184 |
| CAS # | 890190-22-4 |
| Related CAS # | 890190-22-4; |
| PubChem CID | 6457069 |
| Appearance | Light yellow to yellow solid powder |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 495.2±45.0 °C at 760 mmHg |
| Flash Point | 253.3±28.7 °C |
| Vapour Pressure | 0.0±1.3 mmHg at 25°C |
| Index of Refraction | 1.603 |
| LogP | 2.63 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 28 |
| Complexity | 536 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | ZPLBXOVTSNRBFB-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C21H25N3O4/c1-23-9-11-24(12-10-23)19-8-7-16(21(26)28-3)14-18(19)22-20(25)15-5-4-6-17(13-15)27-2/h4-8,13-14H,9-12H2,1-3H3,(H,22,25) |
| Chemical Name | methyl 3-(3-methoxybenzamido)-4-(4-methylpiperazin-1-yl)benzoate |
| Synonyms | WDR5-0103 WDR 5-0103 WDR-5-0103 WDR50103 WDR-50103 WDR 50103 WD-Repeat Protein 5-0103. |
| 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 | Li DD, Wang ZH, Chen WL, Xie YY, You QD, Guo XK. Structure-based design of ester compounds to inhibit MLL complex catalytic activity by targeting mixed lineage leukemia 1 (MLL1)-WDR5 interaction. Bioorg Med Chem. 2016 Nov 15;24(22):6109-6118. doi: 10.1016/j.bmc.2016.09.073. Epub 2016 Oct 1. PubMed PMID: 27720555. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~130.40 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.52 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 (6.52 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 (6.52 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 | 2.6079 mL | 13.0395 mL | 26.0790 mL | |
| 5 mM | 0.5216 mL | 2.6079 mL | 5.2158 mL | |
| 10 mM | 0.2608 mL | 1.3040 mL | 2.6079 mL |