EST64454   Click here for help

GtoPdb Ligand ID: 11343

Synonyms: compound 9k [PMID: 33237785] | EST-64454 | example 39 [WO2011147910A1]
Compound class: Synthetic organic
Comment: EST64454 is reported as a σ1 receptor antagonist [1]. In vivo evidence suggests a role in pain management. It is one of the compounds that are claimed in patent WO2011147910A1 'Pyrazole compounds as sigma receptor inhibitors' [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 50.08
Molecular weight 364.17
XLogP 1.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)N1CCN(CC1)CCOCc1ccn(n1)c1ccc(c(c1)F)F
Isomeric SMILES CC(=O)N1CCN(CC1)CCOCc1ccn(n1)c1ccc(c(c1)F)F
InChI InChI=1S/C18H22F2N4O2/c1-14(25)23-8-6-22(7-9-23)10-11-26-13-15-4-5-24(21-15)16-2-3-17(19)18(20)12-16/h2-5,12H,6-11,13H2,1H3
InChI Key COKUNRYWXTVUAH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(4-(2-((1-(3,4-difluorophenyl)-1H-pyrazol-3-yl)methoxy)ethyl)piperazin-1-yl)ethanone
Synonyms Click here for help
compound 9k [PMID: 33237785] | EST-64454 | example 39 [WO2011147910A1]
Database Links Click here for help
GtoPdb PubChem SID 440816712
PubChem CID 54673648
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