Synonyms: 11α,9α-epoxymethano-PGH2 | U 46619 | U-46619
Comment: U46619 is a potent, and stable thromboxane A2 (TP) receptor agonist. Structurally it is a stable synthetic analog of PGH2.
|
|
2D Structure
|
|
Physico-chemical Properties
|
|
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
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
SMILES / InChI / InChIKey
|
|
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
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
|