CXCR7 modulator 2 is a modulator of CXCR7 with Ki of 13 nM.

Physicochemical Properties

Molecular Formula	C29H42N6O3
Molecular Weight	522.68
Exact Mass	522.331
CAS #	2227426-37-9
PubChem CID	134694953
Appearance	Light yellow to yellow solid powder
Density	1.4±0.1 g/cm3
Index of Refraction	1.704
LogP	1.44
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	38
Complexity	850
Defined Atom Stereocenter Count	4
SMILES	C(C1C=CN2C=CN=C2C=1N1CCCN([C@H](C2CCN(C([C@H]3C[C@@H]4CC[C@H]3O4)=O)CC2)CC(=O)N)CC1)C
InChi Key	CERHKHQEGFSIHF-OJJQZRKESA-N
InChi Code	InChI=1S/C29H42N6O3/c1-2-20-6-12-34-15-9-31-28(34)27(20)33-11-3-10-32(16-17-33)24(19-26(30)36)21-7-13-35(14-8-21)29(37)23-18-22-4-5-25(23)38-22/h6,9,12,15,21-25H,2-5,7-8,10-11,13-14,16-19H2,1H3,(H2,30,36)/t22-,23-,24-,25+/m0/s1
Chemical Name	(3S)-3-[4-(7-ethylimidazo[1,2-a]pyridin-8-yl)-1,4-diazepan-1-yl]-3-[1-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]propanamide
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

ln Vitro	CXCR7 modulator 2 (compound 18) exhibits significant β-arrestin activity (EC50=11 nM) and CXCR7 binding affinity (Ki=13 nM). Additionally, CXCR7 modulator 2 demonstrated enhanced therapeutic index in hERG patch-clamp experiments and enhanced selectivity in the GPCR panel when compared to 11c. In NADPH-supplemented mouse liver microsomes (MLM, 93 μL/min/mg) and hepatocytes (28 μL/min per million cells), CXCR7 modulator 2 displays moderate to high in vitro turnover. In MDCK, on the other hand, it demonstrates low passive absorption permeability II-permeability determination and good water solubility. Rapid absorption of CXCR7 Modulator 2 results in a mean maximum plasma concentration (Cmax) of 682 ng/mL at 0.25 hours (Tmax). 740 ng/mL/h is the equivalent average area under the plasma concentration versus time curve (AUC) [1].
ln Vivo	Administration of isoproterenol for 9 days led in the development of cardiac fibrosis, as demonstrated by an approximately 4-fold increase in collagen deposition relative to controls as determined by Sirius red staining. Treatment with CXCR7 modulator 2 considerably reduced cardiac fibrosis, suggesting the protective effect of CXCR7 modulator 2 regulation of CXCR7 in isoproterenol-induced cardiac damage [1].
References	[1]. Discovery of a Novel Small-Molecule Modulator of C-X-C Chemokine Receptor Type 7 as a Treatment for Cardiac Fibrosis. J Med Chem. 2018 Apr 26;61(8):3685-3696.

Solubility Data

Solubility (In Vitro)

DMSO : ~250 mg/mL (~478.30 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (3.98 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 (3.98 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 (3.98 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.9132 mL	9.5661 mL	19.1322 mL
	5 mM	0.3826 mL	1.9132 mL	3.8264 mL
	10 mM	0.1913 mL	0.9566 mL	1.9132 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.