MDG 548

Ligand id: 9888

Name: MDG 548

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 99.52
Molecular weight 372.03
XLogP 3.19
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Synonyms
compound 1 [PMID: 22582973] | MDG-548 | MDG548
Comments
MDG 548 is a peroxisome proliferator-activated receptor γ (PPARγ) agonist that was identified by virtual screening, and validated by in vitro assays [3].
Database Links
BindingDB Ligand 50389160
ChEMBL Ligand CHEMBL2064741
GtoPdb PubChem SID 363894182
PubChem CID 1020637
Search Google for chemical match using the InChIKey WJNBKDZARWFFKR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WJNBKDZARWFFKR
Search UniChem for chemical match using the InChIKey WJNBKDZARWFFKR-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WJNBKDZARWFFKR