compound 7p [PMID: 7861416]

Ligand id: 8795

Name: compound 7p [PMID: 7861416]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 77.88
Molecular weight 489.12
XLogP 5.27
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(Z)-6-[2-[2-(4-bromophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
Comments
Compound 7p was developed as one in series of compounds with the aim of identifying dual-acting thromboxane receptor antagonist/synthase inhibitors [1]. In fact compound 7p shows selectivity for prostaglandin I2 synthase (PTGIS, CYP8A1) over thromboxane synthase (CYP5A1).
Database Links
ChEMBL Ligand CHEMBL159859
GtoPdb PubChem SID 252827453
PubChem CID 44209343
Search Google for chemical match using the InChIKey HCFZUTSDEMKXQB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HCFZUTSDEMKXQB
Search UniChem for chemical match using the InChIKey HCFZUTSDEMKXQB-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HCFZUTSDEMKXQB