CCX-777 is a partial agonist of β-arrestin-2 recruitment to ACKR3 (atypical chemokine receptor 3).

Physicochemical Properties

Molecular Formula	C31H43N7O3S
Molecular Weight	593.783225297928
Exact Mass	593.314
CAS #	1226686-36-7
PubChem CID	59366167
Appearance	Light yellow to yellow solid powder
LogP	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Heavy Atom Count	42
Complexity	845
Defined Atom Stereocenter Count	0
SMILES	S1C(N2CCOCC2)=NC(=C1)C(CC(NCCN1CCCC1)=O)N1CCN(C2=C(C=CC3=CC=CN=C23)OC)CCC1
InChi Key	PUPJAMOHYJWOKK-UHFFFAOYSA-N
InChi Code	InChI=1S/C31H43N7O3S/c1-40-27-8-7-24-6-4-9-33-29(24)30(27)37-14-5-13-36(16-17-37)26(22-28(39)32-10-15-35-11-2-3-12-35)25-23-42-31(34-25)38-18-20-41-21-19-38/h4,6-9,23,26H,2-3,5,10-22H2,1H3,(H,32,39)
Chemical Name	3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
Synonyms	CCX 777CCX777 CCX-777
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 (e.g. under nitrogen), avoid exposure to moisture and light.
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]. Structural basis of ligand interaction with atypical chemokine receptor 3. Nat Commun. 2017 Jan 18;8:14135.

Solubility Data

Solubility (In Vitro)

DMSO : ~50 mg/mL (~84.21 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (4.21 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 (4.21 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.6841 mL	8.4206 mL	16.8413 mL
	5 mM	0.3368 mL	1.6841 mL	3.3683 mL
	10 mM	0.1684 mL	0.8421 mL	1.6841 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.