α5β1 integrin agonist-1, as an α5β1 integrin agonist, can selectively deliver 5-FU into tumor cells and successfully cause tumor cell death.

Physicochemical Properties

Molecular Formula	C24H26FN5O9
Molecular Weight	547.49
Exact Mass	547.171
CAS #	2756557-83-0
PubChem CID	163323734
Appearance	White to off-white solid powder
Density	1.51±0.1 g/cm3(Predicted)
LogP	-0.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Heavy Atom Count	39
Complexity	1080
Defined Atom Stereocenter Count	3
SMILES	CC1=CC=CC=C1NC(=O)N2[C@@H]([C@H](C2=O)[C@@H](C)OC(=O)CCNC(=O)CN3C=C(C(=O)NC3=O)F)CC(=O)O
InChi Key	VYBDMSHMVUFIRG-OWDMVUQNSA-N
InChi Code	InChI=1S/C24H26FN5O9/c1-12-5-3-4-6-15(12)27-24(38)30-16(9-18(32)33)20(22(30)36)13(2)39-19(34)7-8-26-17(31)11-29-10-14(25)21(35)28-23(29)37/h3-6,10,13,16,20H,7-9,11H2,1-2H3,(H,26,31)(H,27,38)(H,32,33)(H,28,35,37)/t13-,16-,20-/m1/s1
Chemical Name	2-[(2R,3S)-3-[(1R)-1-[3-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyloxy]ethyl]-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]acetic acid
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]. Selective Integrin Ligands Promote Cell Internalization of the Antineoplastic Agent Fluorouracil. ACS Pharmacol Transl Sci. 2021 Sep 2;4(5):1528-1542.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (182.65 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (4.57 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 25.0 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: ≥ 2.5 mg/mL (4.57 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 25.0 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: ≥ 2.5 mg/mL (4.57 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	1.8265 mL	9.1326 mL	18.2652 mL
	5 mM	0.3653 mL	1.8265 mL	3.6530 mL
	10 mM	0.1827 mL	0.9133 mL	1.8265 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.