U46619   Click here for help

GtoPdb Ligand ID: 1888

Synonyms: 11α,9α-epoxymethano-PGH2 | U 46619 | U-46619
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: U46619 is a potent, and stable thromboxane A2 (TP) receptor agonist. Structurally it is a stable synthetic analog of PGH2.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 66.76
Molecular weight 350.25
XLogP 4.63
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC1C2OCC(C1CC=CCCCC(=O)O)C2)O
Isomeric SMILES CCCCC[C@@H](/C=C/[C@H]1[C@@H]2OC[C@H]([C@@H]1C/C=C\CCCC(=O)O)C2)O
InChI InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m1/s1
InChI Key LQANGKSBLPMBTJ-BRSNVKEHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-7-[(1S,4R,5R,6S)-5-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid
Synonyms Click here for help
11α,9α-epoxymethano-PGH2 | U 46619 | U-46619
Database Links Click here for help
BindingDB Ligand 50292409
CAS Registry No. 56985-40-1 (source: Scifinder)
ChEMBL Ligand CHEMBL521784
GtoPdb PubChem SID 135651289
PubChem CID 5311493
RCSB PDB Ligand PUC
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Tocris
U 46619
Cat. No. 1932