ZY-444 is a small molecule that can inhibit breast cancer progression by targeting pyruvate carboxylase.

Physicochemical Properties

Molecular Formula	C26H28N4OS
Molecular Weight	444.591724395752
Exact Mass	444.198
CAS #	1802650-31-2
PubChem CID	141726736
Appearance	Light yellow to yellow solid powder
LogP	6.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Heavy Atom Count	32
Complexity	522
Defined Atom Stereocenter Count	0
SMILES	C1(NCC(C)C)=NC=CC(NCC2SC(C3=CC=C(OCC4=CC=CC=C4)C=C3)=CC=2)=N1
InChi Key	ROSPRUQNDJIWDD-UHFFFAOYSA-N
InChi Code	InChI=1S/C26H28N4OS/c1-19(2)16-29-26-27-15-14-25(30-26)28-17-23-12-13-24(32-23)21-8-10-22(11-9-21)31-18-20-6-4-3-5-7-20/h3-15,19H,16-18H2,1-2H3,(H2,27,28,29,30)
Chemical Name	2-N-(2-methylpropyl)-4-N-[[5-(4-phenylmethoxyphenyl)thiophen-2-yl]methyl]pyrimidine-2,4-diamine
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

[1]. Targeting Pyruvate Carboxylase by a Small Molecule Suppresses Breast Cancer Progression. Adv Sci (Weinh). 2020 Mar 12;7(9):1903483.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (224.93 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.62 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	2.2493 mL	11.2463 mL	22.4926 mL
	5 mM	0.4499 mL	2.2493 mL	4.4985 mL
	10 mM	0.2249 mL	1.1246 mL	2.2493 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.