F16357   Click here for help

GtoPdb Ligand ID: 9255

Synonyms: Compound 39 [PMID: 19791800] | Example 1 in WO2007147824
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Context of this referenced study is testing the F16357 antagonism of PAR1 in rat bladder under inflammatory conditions, in particular to prevent the pathophysiological symptoms of cyclophosphamide-induced interstitial cystitis (IC) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 23.55
Molecular weight 358.12
XLogP 3.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cc1)CN1CCN(CC1)C(=O)C=Cc1ccccc1Cl
Isomeric SMILES Fc1ccc(cc1)CN1CCN(CC1)C(=O)/C=C/c1ccccc1Cl
InChI InChI=1S/C20H20ClFN2O/c21-19-4-2-1-3-17(19)7-10-20(25)24-13-11-23(12-14-24)15-16-5-8-18(22)9-6-16/h1-10H,11-15H2/b10-7+
InChI Key RMDYFILMTQCLCQ-JXMROGBWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-3-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
Synonyms Click here for help
Compound 39 [PMID: 19791800] | Example 1 in WO2007147824
Database Links Click here for help
ChEMBL Ligand CHEMBL559808
GtoPdb PubChem SID 315661330
PubChem CID 19323337
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