CCR2 antagonist 1 is a high-affinity, long-acting antagonist of CC chemokine receptor type 2 (CCR2) with Ki of 2.4 nM.

Physicochemical Properties

Molecular Formula	C28H32BRF3N2O
Molecular Weight	549.465697288513
Exact Mass	548.165
CAS #	1683534-96-4
Related CAS #	(1S)-CCR2 antagonist 1;1683534-97-5
PubChem CID	73334813
Appearance	Light yellow to yellow solid powder
LogP	6.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	35
Complexity	776
Defined Atom Stereocenter Count	3
SMILES	BrC1C=CC2=C(C=1)CC[C@H]2N[C@@H]1CC[C@@](C(N2CC3C=C(C(F)(F)F)C=CC=3CC2)=O)(C(C)C)C1
InChi Key	QYDUEIJZRKTNKN-HYZYYIOASA-N
InChi Code	InChI=1S/C28H32BrF3N2O/c1-17(2)27(11-9-23(15-27)33-25-8-4-19-14-22(29)6-7-24(19)25)26(35)34-12-10-18-3-5-21(28(30,31)32)13-20(18)16-34/h3,5-7,13-14,17,23,25,33H,4,8-12,15-16H2,1-2H3/t23-,25-,27+/m1/s1
Chemical Name	[(1S,3R)-3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
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	The hit-to-lead process utilizing SAR and SKR resulted in the identification of a novel CCR2 antagonist with high affinity and long retention (CCR2 Antagonist 1 (Compound 15a), Ki=2.4 nM; RT=714 min) [1].
References	[1]. When structure-affinity relationships meet structure-kinetics relationships: 3-((Inden-1-yl)amino)-1-isopropyl-cyclopentane-1-carboxamides as CCR2 antagonists. Eur J Med Chem. 2015 Mar 26;93:121-34.

Solubility Data

Solubility (In Vitro)

DMSO : ~125 mg/mL (~227.49 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 11 mg/mL (20.02 mM) in 5 % DMSO + 45 % PEG300 50% sterile water (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. Solubility in Formulation 2: ≥ 2.08 mg/mL (3.79 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	1.8199 mL	9.0997 mL	18.1994 mL
	5 mM	0.3640 mL	1.8199 mL	3.6399 mL
	10 mM	0.1820 mL	0.9100 mL	1.8199 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.