furegrelate sodium   Click here for help

GtoPdb Ligand ID: 11378

Synonyms: U-63557A | U63557A
Compound class: Synthetic organic
Comment: Furegrelate is a potent inhibitor of thromboxane synthase. It has minimal effect on other arachidonate metabolic enzymes.
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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 3
Topological polar surface area 66.16
Molecular weight 275.06
XLogP 1.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES [O-]C(=O)c1oc2c(c1)cc(cc2)Cc1cccnc1.[Na+]
Isomeric SMILES [O-]C(=O)c1oc2c(c1)cc(cc2)Cc1cccnc1.[Na+]
InChI InChI=1S/C15H11NO3.Na/c17-15(18)14-8-12-7-10(3-4-13(12)19-14)6-11-2-1-5-16-9-11;/h1-5,7-9H,6H2,(H,17,18);/q;+1/p-1
InChI Key XBTIPIZROJAKOJ-UHFFFAOYSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
sodium;5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
Synonyms Click here for help
U-63557A | U63557A
Database Links Click here for help
ChEMBL Ligand CHEMBL36028
GtoPdb PubChem SID 440816747
PubChem CID 23663954
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