FR122047   Click here for help

GtoPdb Ligand ID: 5191

Synonyms: FR 122047 | FR 122047 hydrochloride | FR-122047
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: FR122047 is an orally active, selective cyclooxygenase-1 (COX-1) inhibitor with antiplatelet, analgesic and anti-inflammatory actions in vivo. Used experimentally as the hydrochloride salt (PubChem CID 196840).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 83.14
Molecular weight 423.16
XLogP 3.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)c1sc(nc1c1ccc(cc1)OC)C(=O)N1CCN(CC1)C
Isomeric SMILES COc1ccc(cc1)c1sc(nc1c1ccc(cc1)OC)C(=O)N1CCN(CC1)C
InChI InChI=1S/C23H25N3O3S/c1-25-12-14-26(15-13-25)23(27)22-24-20(16-4-8-18(28-2)9-5-16)21(30-22)17-6-10-19(29-3)11-7-17/h4-11H,12-15H2,1-3H3
InChI Key UBHKJRYGKOSQDJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-{[bis(4-methoxyphenyl)-1,3-thiazol-2-yl]carbonyl}-4-methylpiperazine hydrochloride
Synonyms Click here for help
FR 122047 | FR 122047 hydrochloride | FR-122047
Database Links Click here for help
CAS Registry No. 130717-51-0
GtoPdb PubChem SID 178101879
PubChem CID 196841
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