CCR2 antagonist 1

• CAT Number: I019805
• CAS Number: 1683534-96-4
• Molecular Formula: C28H32BrF3N2O
• Molecular Weight: 549.47
• Purity: ≥95%
• Synonyms: [(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
• InChI: 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
• InChIKey: QYDUEIJZRKTNKN-HYZYYIOASA-N
• SMILES: CC(C)C1(CCC(C1)NC2CCC3=C2C=CC(=C3)Br)C(=O)N4CCC5=C(C4)C=C(C=C5)C(F)(F)F

CCR2 antagonist 1 is a high-affinity and long-residence-time CCR2 antagonist, with a Ki of 2.4 nM.
The combination of SAR and SKR in the hit-to-lead process results in the discovery of a new higheaffinity and longeresidenceetime CCR2 antagonist (CCR2 antagonist 1 (compound 15a), Ki=2.4 nM; RT=714 min)[1].

Reference

[1]. Vilums M, et al. 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.
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