Physicochemical Properties
| Molecular Formula | C27H29NO4 |
| Molecular Weight | 431.52346777916 |
| Exact Mass | 429.23 |
| Elemental Analysis | C, 78.29; H, 7.27; N, 3.26; O, 11.17 |
| CAS # | 330834-54-3 |
| PubChem CID | 2920302 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 5.2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 9 |
| Heavy Atom Count | 32 |
| Complexity | 578 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | SRADCMOCDMFMPS-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C27H29NO4/c1-3-27(29)28(18-20-9-5-4-6-10-20)16-15-22(23-11-7-8-12-24(23)30-2)21-13-14-25-26(17-21)32-19-31-25/h4-14,17,22H,3,15-16,18-19H2,1-2H3 |
| Chemical Name | N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-benzylpropanamide |
| Synonyms | AGX-51; AGX51; AGX 51 |
| 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 | 4T1 ( IC50 = 26.66 μM ); HMLE RAS Twist ( IC50 = 8.7 μM ); MDA-MB-157 ( IC50 = 22.28 μM ); MDA-MB-436 ( IC50 = 30.91 μM ); SK-BR-3 ( IC50 = 36.55 μM ); MCF-7 ( IC50 = 60 μM ); PDX-BR7 ( IC50 = 10.89 μM ); PDX-IBT ( IC50 = 11.97 μM ); PDX-BR11 ( IC50 = 18.56 μM ) |
| ln Vitro | In 4T1 cells, AGX51 (0–80 μM; 24 hours) lowers the levels of ID1 protein [1]. In 4T1 cells, AGX51 (40 μM; 0-72 hours) lowers the levels of ID1 protein [1]. Genes related to 4T1 cell, ER+, HER2+, TNBC, and breast cancer PDX cell are impacted by AGX51 (40 μM; 24 h) [1]. 4-48 hours at 0–80 μM AGX51 has an impact on the 4T1 cell cycle [1]. 4T1 cells' phospho-histone H3 levels are impacted by AGX51 (40 μM; 24 h) [1]. In 4T1 cells, AGX51 (40 μM; 24 h) modifies the levels of ROS [1]. |
| ln Vivo | AGX51 impairs the control of lung function at a dose of 50 mg/kg, taken once day for four weeks [1]. In an animal model of spontaneous tumor activity, AGX51 (15 mg/kg; i.p. twice daily for three weeks) exhibits anti-tumor effect in Luciferase-labeled 4T1 cells Balb/c mice [1]. |
| Cell Assay |
Western Blot Analysis[1] Cell Types: 4T1 Cell Tested Concentrations: 40 μM Incubation Duration: 0, 2, 4, 8, 12, 24, 48 and 72 hrs (hours) Experimental Results: ID1 protein levels diminished from 4 hrs (hours) until ID1 protein at 24 hrs (hours) Total loss. Cell viability assay[1] Cell Types: 4T1 cells, HMLE RAS Twist, MDA-MB-157, MDA-MB-436, MDA-MB-231, MDA-MB-453, BT-474, MDA-MB-361, SK-BR-3, MCF-7, T47-D, PDX-BR7, PDX-IBT and PDX-BR11 Tested Concentrations: 40 μM Incubation Duration: 24 hrs (hours) Experimental Results: Inhibition of 4T1, HMLE RAS Twist, MDA-MB-157, MDA -MB-436, SK-BR-3, MCF-7, PDX-BR7, PDX-IBT and PDX-BR11 cell lines with IC50 of 26.66, 8.7, 22.28, 30.91, 36.55, 60, 10.89, 11.97 and 18.56 μM, respectively. Cell cycle analysis[1] Cell Types: 4T1 Cell Tested Concentrations: 40 μM Incubation Duration: 24 and 48 hrs (hours) Experimental Results: The affected 4T1 cells had G0/G1 phase accumulation in the cell cycle. Cell viability assay[1] Cell Types: 4T1 Cell Tested Concentrations: 40 μM Incubation Duration: 4 hrs (hours) and 24 hrs (hours) Experimental Results: Phospho-histone H3 levels were diminished in 4T1 cell |
| Animal Protocol |
Animal/Disease Models: balb/c (Bagg ALBino) mouse with luciferase-labeled 4T1 cells[1] Doses: 50 mg/kg Route of Administration: intraperitoneal (ip) injection; 60 mg/kg twice a day; for 4 weeks Experimental Results:Inhibited lung metastasis development. Animal/Disease Models: A/J mice with AOM colon tumor model[1] Doses: 15 mg/kg Route of Administration: intraperitoneal (ip) injection; 15 mg/kg twice a day; for 3 weeks Experimental Results:Dreased the colon tumors and demonstrated anti-tumor activity in AOM colon tumor mice. |
| References |
[1]. Anti-tumor effects of an ID antagonist with no observed acquired resistance. NPJ Breast Cancer. 2021 May 24;7(1):58. |
Solubility Data
| Solubility (In Vitro) |
DMSO: ~100 mg/mL (~231.7 mM) Ethanol: ~100 mg/mL (~231.7 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.82 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 (4.82 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 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 (4.82 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.. Solubility in Formulation 4: 5%DMSO+ 40%PEG300+ 5%Tween 80: 5.0mg/ml (11.59mM) (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.3174 mL | 11.5869 mL | 23.1739 mL | |
| 5 mM | 0.4635 mL | 2.3174 mL | 4.6348 mL | |
| 10 mM | 0.2317 mL | 1.1587 mL | 2.3174 mL |