CCI-007 is a cytotoxic small molecule with IC50 of 2.5-6.2 μM in MLL-rearranged sensitive infant leukemia cells.

Physicochemical Properties

Molecular Formula	C15H16N2O5S
Molecular Weight	336.362942695618
Exact Mass	336.077
CAS #	939228-52-1
Related CAS #	939228-52-1
PubChem CID	154792594
Appearance	Solid
LogP	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	23
Complexity	508
Defined Atom Stereocenter Count	0
SMILES	CCOC(=O)COC1=C(C=C(C=C1)/C=C/2\C(=O)NC(=N)S2)OC
InChi Key	KGSKTLMBOLPOTC-KPKJPENVSA-N
InChi Code	InChI=1S/C15H16N2O5S/c1-3-21-13(18)8-22-10-5-4-9(6-11(10)20-2)7-12-14(19)17-15(16)23-12/h4-7H,3,8H2,1-2H3,(H2,16,17,19)/b12-7+
Chemical Name	ethyl 2-[4-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
Synonyms	CCI 007; CCI-007; CCI007
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 Note: This product requires protection from light (avoid light exposure) during transportation and storage.
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	CCI-007 is a leukemia that selectively inhibits MLL-r, CALM-AF10, and SET-NUP214 [1]. After CCI-007 treatment for 24 hours, PER-485 cells showed significant mitochondrial depolarization as shown by alterations in the JC-1 signal. In susceptible cells, CCI-007 alters the typical MLL-r gene expression profile and suppresses the expression of BCL2, MEIS1, CMYC, HOXA9, and MEIS1 [1]. Resistance to CCI-007 may result from upregulation of MLL target gene expression [1].
Cell Assay	Cell viability assay[1] Cell Types: PER-485, MOLM-13, MV4; 11 cells. Tested Concentrations: 5μM. Incubation Duration: 24 hrs (hours). Experimental Results: Induction of apoptosis.
References	[1]. CCI-007, a novel small molecule with cytotoxic activity against infant leukemia with MLL rearrangements. Oncotarget. 2016 Jul 19;7(29):46067-46087. [2]. A novel small molecule that kills a subset of MLL-rearranged leukemia cells by inducing mitochondrial dysfunction. Oncogene. 2019 May;38(20):3824-3842.

Solubility Data

Solubility (In Vitro)

DMSO: 67~83.3 mg/mL (199.2~247.7 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (6.18 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.9730 mL	14.8650 mL	29.7301 mL
	5 mM	0.5946 mL	2.9730 mL	5.9460 mL
	10 mM	0.2973 mL	1.4865 mL	2.9730 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.