JNJ-17166864

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Synonyms
Status
Molecule Category Mixture
UNII VF9KM790TY

Structure

InChI Key BXCVNDLGUWFNBK-UHFFFAOYSA-O
Smiles C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1
InChI
InChI=1S/C21H24Cl2N2O2/c1-25(2,18-9-11-27-12-10-18)14-15-3-6-17(7-4-15)24-21(26)16-5-8-19(22)20(23)13-16/h3-8,13,18H,9-12,14H2,1-2H3/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25Cl2N2O2+
Molecular Weight 408.35
AlogP 5.0
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 38.33
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0
Assay Description Organism Bioactivity Reference
Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells None 20.0 nM
Inhibition of MCP1-induced chemotaxis in THP1 cells Homo sapiens 100.0 nM
Antagonist activity at CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced calcium mobilization Homo sapiens 100.0 nM
Antagonist activity at CCR2 receptor in PBMC assessed as inhibition of MCP1-induced calcium mobilization Homo sapiens 100.0 nM
Antiinflammatory activity in zymosan-induced peritonitis mouse model assessed as inhibition of leukocyte recruitment at 30 mg/kg, sc Mus musculus 79.0 %
Inhibition of cell influx into bronchoalveolar lavage fluid in BALB/c mouse model of mast cell dependent ovalbumin-induced asthma at 30 mg/kg, ip Mus musculus 95.0 %
Inhibition of LTC4 production in BALB/c mouse model of mast cell dependent ovalbumin-induced asthma at 30 mg/kg, ip Mus musculus 90.0 %
Inhibition of IL4 production in BALB/c mouse model of mast cell dependent ovalbumin-induced asthma at 30 mg/kg, ip Mus musculus 85.0 %

Cross References

Resources Reference
ChEMBL CHEMBL4297292
FDA SRS VF9KM790TY
PubChem 11619164
SureChEMBL SCHEMBL313326
ChEMBL CHEMBL397647
FDA SRS 2BOD5IUD08
PubChem 11619164
SureChEMBL SCHEMBL2739842
ZINC ZINC000034804438
CONTENTS