CXCR7antagonist-1 is a CXCR7 antagonist that inhibits the binding of SDF-1 chemokine (also known as CXCL12 chemokine) or I-TAC (also known as CXCL11) to the chemokine receptor CXCR7. CXCR7 Antagonist-1 is used to prevent tumor cell proliferation, tumor formation, induced diseases and many diseases (information from patent WO2014085490A1, compound 1.128).

Physicochemical Properties

Molecular Formula	C21H19FN6O
Molecular Weight	390.41
Exact Mass	390.16
CAS #	1613021-99-0
Related CAS #	CXCR7 antagonist-1 hydrochloride
PubChem CID	90192074
Appearance	Off-white to gray solid powder
LogP	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	29
Complexity	586
Defined Atom Stereocenter Count	1
SMILES	N1(C2=CC=C(F)C=C2)C=CC(C(N[C@H]2CCN(C3=NC=CN4C=CC=C34)C2)=O)=N1
InChi Key	IGJCDMUXCOCMMI-INIZCTEOSA-N
InChi Code	InChI=1S/C21H19FN6O/c22-15-3-5-17(6-4-15)28-12-8-18(25-28)21(29)24-16-7-11-27(14-16)20-19-2-1-10-26(19)13-9-23-20/h1-6,8-10,12-13,16H,7,11,14H2,(H,24,29)/t16-/m0/s1
Chemical Name	1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide
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

References

[1]. Cxcr7 antagonists. Patent WO2014085490A1.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~256.14 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.40 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 (6.40 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	2.5614 mL	12.8070 mL	25.6141 mL
	5 mM	0.5123 mL	2.5614 mL	5.1228 mL
	10 mM	0.2561 mL	1.2807 mL	2.5614 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.