Cyclo(-RGDfK) TFA is a potent and specific inhibitor of integrin αvβ3 with IC50 of 0.94 nM. Cyclo(-RGDfK) TFA effectively targets tumor microvessels and cancer cells through specific binding to cell surface αvβ3 integrin.

Physicochemical Properties

Molecular Formula	C29H42F3N9O9
Molecular Weight	717.69
Exact Mass	717.305
CAS #	500577-51-5
Related CAS #	Cyclo(-RGDfK);161552-03-0
PubChem CID	91759592
Appearance	White to off-white solid powder
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	12
Heavy Atom Count	50
Complexity	1100
Defined Atom Stereocenter Count	4
SMILES	C1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCCCN)CC2=CC=CC=C2)CC(=O)O.C(=O)(C(F)(F)F)O
InChi Key	WHCQIPJAWCYHFT-HXSCNMCGSA-N
InChi Code	InChI=1S/C27H41N9O7.C2HF3O2/c28-11-5-4-9-18-24(41)34-17(10-6-12-31-27(29)30)23(40)32-15-21(37)33-20(14-22(38)39)26(43)36-19(25(42)35-18)13-16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-3,7-8,17-20H,4-6,9-15,28H2,(H,32,40)(H,33,37)(H,34,41)(H,35,42)(H,36,43)(H,38,39)(H4,29,30,31);(H,6,7)/t17-,18-,19+,20-;/m0./s1
Chemical Name	2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2,2,2-trifluoroacetic 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 Note: Please store this product in a sealed and protected environment, avoid exposure to moisture.
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	αvβ3 0.94 nM (IC50)
ln Vitro	Cyclo (-RGDfK) is a strong and specific αvβ3 integrin inhibitor, with an IC50 of 0.94 nM[1]. [66 Gal]DOTA-E-[c (RGDfK)]2, with moderate protein binding, in vitro stability, high radiochemical purity (>97%), and specific activity (36-67GBq/μM), can be produced. Following up to 24 injections, microPET imaging revealed tumors with contrast material that reflected the accumulation of αvβ3-targeted tracer [2].
References	[1]. Benefits of NOPO as chelator in gallium-68 peptides, exemplified by preclinical characterization of (68)Ga-NOPO-c(RGDfK). Mol Pharm. 2014 May 5;11(5):1687-95. [2]. Preparation and preclinical evaluation of (66)Ga-DOTA-E(c(RGDfK))2 as a potential theranostic radiopharmaceutical. Nucl Med Biol. 2015 Feb;42(2):109-14.

Solubility Data

Solubility (In Vitro)

DMSO : 100 mg/mL (139.34 mM) H2O : 33.33 mg/mL (46.44 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (2.90 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 20.8 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: ≥ 2.08 mg/mL (2.90 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. Solubility in Formulation 3: ≥ 2.08 mg/mL (2.90 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 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. Solubility in Formulation 4: 130 mg/mL (181.14 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with ultrasonication.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.3934 mL	6.9668 mL	13.9336 mL
	5 mM	0.2787 mL	1.3934 mL	2.7867 mL
	10 mM	0.1393 mL	0.6967 mL	1.3934 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.