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Chemical structure of CCR2 antagonist 1

GC30560

CCR2 antagonist 1

Also known as [(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

CCR2 antagonist 1 is a high-affinity and long-residence-time CCR2 antagonist, with a Ki of 2·4 nM

ChemicalCAS1683534-96-4MW549.47FormulaC28H32BrF3N2O
CAS number
1683534-96-4
Molecular weight
549.47
Formula
C28H32BrF3N2O
Solubility
Soluble in DMSO
InChIKey
QYDUEIJZRKTNKN-HYZYYIOASA-N
Catalogue number
GC30560
Brand
GLPBIO
Computed properties PubChem CID 73334813 · XLogP 6.4 · TPSA 32.3 Ų · H-bond donors 1
XLogP
6.4
TPSA
32.3 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
35

SMILES CC(C)[C@@]1(CC[C@H](C1)N[C@@H]2CCC3=C2C=CC(=C3)Br)C(=O)N4CCC5=C(C4)C=C(C=C5)C(F)(F)F

Computed descriptors from PubChem (CID 73334813), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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