Antitumor agent-87 is a potent antitumor agent. Antitumor agent-87 displays high affinity for CYP1A1 with a Ki of 0.23 µM. Antitumor agent-87 displays antiproliferation activity. Antitumor agent-87 induces cell cycle arrest in the G2/M phase. Antitumor agent-87 displays anticancer effect.

Physicochemical Properties

Molecular Formula	C22H28N2O6S
Molecular Weight	448.532525062561
Exact Mass	448.166
CAS #	1422527-88-5
PubChem CID	71532352
Appearance	Typically exists as solid at room temperature
LogP	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Heavy Atom Count	31
Complexity	662
Defined Atom Stereocenter Count	0
InChi Key	XXRAJTONBHBJIY-UHFFFAOYSA-N
InChi Code	InChI=1S/C22H28N2O6S/c1-4-5-6-11-23-12-13-24(22(23)25)17-7-9-21(10-8-17)31(26,27)30-20-15-18(28-2)14-19(16-20)29-3/h7-10,14-16H,4-6,11-13H2,1-3H3
Chemical Name	(3,5-dimethoxyphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate
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	CYP1A1 0.23 μM (Ki)
ln Vitro	The half-lives (t1/2) of compound ten, Antitumor agent-87, in rat, mouse, and human liver microsomes are 107, 44, and 70 minutes, respectively [1]. Cell cycle arrest in the G2/M phase is induced by antitumor agent-87 (1250 nM) [1]. HT-1080CYP1A1, HT-1080empty, HT-1080, MDA-MB-231, MDA-MB-468, T47D, and SK-BR-3 are among the proliferative organisms that antitumor agent-87 (0-12500 nM; 72 h) exhibits antiproliferative action against. The IC50 values of MCF7 cells are 500, 8800, 6800, >12500, 210, 1100, 79, and 43 nM, respectively[1].
ln Vivo	In chicken embryos, anticancer agent-87 (0.1 µg/egg) shows antitumor action[1].
Cell Assay	Cell Proliferation Assay[1] Cell Types: MCF7, HT-29, M21 cells Tested Concentrations: 0-12500 nM Incubation Duration: 48 h Experimental Results: demonstrated antiproliferative activity with IC50s of 600, >12500, >12500 nM for MCF7, HT-29 , M21 cells, respectively. Cell Cycle Analysis[1] Cell Types: MCF7 cells Tested Concentrations: 1250 nM Incubation Duration: Experimental Results: Induced the accumulation of the cells in the G2/M phase of 57% and induced disruptions of the cytoskeleton of MCF7 cells .
Animal Protocol	Animal/Disease Models: chick embryos (HT-1080CYP1A1, HT-1080empty, HT-1080 cells)[1] Doses: 0.1 µg/egg Route of Administration: Experimental Results: Did not show statistically significant antitumor activity on grafted cell lines devoid of CYP1A1 (HT-1080 and HT-1080empty), demonstrated antitumoral inhibition of 29% on the grafted HT-1080CYP1A1.
References	[1]. Homologation of the Alkyl Side Chain of Antimitotic Phenyl 4-(2-Oxo-3-alkylimidazolidin-1-yl)benzenesulfonate Prodrugs Selectively Targeting CYP1A1-Expressing Breast Cancers Improves Their Stability in Rodent Liver Microsomes. J Med Chem. 2023 Feb 23;66(4):2477-2497.

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	2.2295 mL	11.1475 mL	22.2951 mL
	5 mM	0.4459 mL	2.2295 mL	4.4590 mL
	10 mM	0.2230 mL	1.1148 mL	2.2295 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.