compound 30 [PMID: 22468970]

Ligand id: 8885

Name: compound 30 [PMID: 22468970]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 82.91
Molecular weight 495.06
XLogP 6.69
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-methyl-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione
Database Links
BindingDB Ligand 50388392
ChEMBL Ligand CHEMBL2058262
PubChem CID 57412419
Search Google for chemical match using the InChIKey KSFQOHIAWRETBP-XGICHPGQSA-N
Search Google for chemicals with the same backbone KSFQOHIAWRETBP
Search UniChem for chemical match using the InChIKey KSFQOHIAWRETBP-XGICHPGQSA-N
Search UniChem for chemicals with the same backbone KSFQOHIAWRETBP
Comments
Compound 30 acts as a negative allosteric modulator of GLUT1-mediated glucose import in to tumour cells (LNCaP cells) and this effects apoptotic cell death [1].