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
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
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).