CT1-3 is a potent anti-cancer compound. CT1-3 induces mitochondria-mediated apoptosis by regulating the JNK/Bcl-2/Bax/XIAP pathway. CT1-3 inhibits the epithelial-mesenchymal transition (EMT) potential of human cancer/tumor cells (HCCs) by regulating the E-cadherin/Snail axis, thereby inhibiting tumorigenesis. CT1-3 displays anti-tumor effects in mouse models without obvious liver and kidney toxicity.

Physicochemical Properties

Molecular Formula	C25H29NO3S2
Molecular Weight	455.632664442062
Exact Mass	455.158
CAS #	2460738-32-1
PubChem CID	156548454
Appearance	Typically exists as solid at room temperature
LogP	6.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	14
Heavy Atom Count	31
Complexity	620
Defined Atom Stereocenter Count	0
InChi Key	DCYRFSQCNZBYOA-UHFFFAOYSA-N
InChi Code	InChI=1S/C25H29NO3S2/c1-3-7-20-9-11-24(27)22(17-20)23-18-21(8-4-2)10-12-25(23)29-14-16-31(28)15-6-5-13-26-19-30/h3-4,9-12,17-18,27H,1-2,5-8,13-16H2
Chemical Name	2-[2-[2-(4-isothiocyanatobutylsulfinyl)ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol
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

ln Vitro	CT1-3 exhibits good inhibitory effect against a spectrum of cancer cells, including LOVO, A549, HepG2, MDA-MB-231, and HONE1, with an IC50 range of 5.10~14.06 μM[1]. Within 24 hours, CT1-3 (10 μM) dramatically reduces mitochondrial membrane potential, raises phosphorylated JNK and Bax levels, decreases Bcl-2 and XIAP levels, and enhances ROS generation in HCC [1]. CT1-3 (7.5 μM; 24 h) dramatically increases the expression level of E-cadherin (E-cad), significantly decreases the pro-invasive and pro-metastasis protein Snail, and decreases the migration and invasion capabilities of HCC[1].
ln Vivo	In the MDA-MB-231 xenograft model, CT1-3 (20 mg/kg; IP for 28 days) significantly inhibited tumor growth and showed no hepatic or renal toxicity [1].
Cell Assay	Western Blot Analysis[1] Cell Types: A549, H460 and LOVO Tested Concentrations: 10 μM Incubation Duration: 24 h Experimental Results: ROS production Dramatically increased, mitochondrial membrane potential diminished Dramatically, Bcl-2 and XIAP levels diminished, phosphorylated JNK and Phosphorylated JNK increases Bax levels.
Animal Protocol	Animal/Disease Models: Male BALB/c-nu/nu (nude) mice (injected with A549, OVCAR3 and MDA-MB-231) [1] Doses: 20 mg/kg Route of Administration: intraperitoneal (ip) injection for 28 days Experimental Results: Significant inhibition The tumors grew and demonstrated no hepatic and renal toxicity.
References	[1]. CT1-3, a novel magnolol-sulforaphane hybrid suppresses tumorigenesis through inducing mitochondria-mediated apoptosis and inhibiting epithelial mesenchymal transition. Eur J Med Chem. 2020 Aug 1;199:112441.

Solubility Data

Solubility (In Vitro)

May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples

Solubility (In Vivo)

Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples. Injection Formulations (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] *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. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Oral Formulations Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.1948 mL	10.9738 mL	21.9476 mL
	5 mM	0.4390 mL	2.1948 mL	4.3895 mL
	10 mM	0.2195 mL	1.0974 mL	2.1948 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.