compound 34 [PMID: 24749861]

Ligand id: 8129

Name: compound 34 [PMID: 24749861]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 116.71
Molecular weight 287.09
XLogP 1.76
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
7-formyl-8-hydroxy-5-oxo-1H,2H,3H,4H,5H-chromeno[3,4-c]pyridine-3-carboximidamide
Database Links
ChEMBL Ligand CHEMBL3265274
PubChem CID 86290500
Search Google for chemical match using the InChIKey YPBDMIVAGFLWPR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone YPBDMIVAGFLWPR
Search UniChem for chemical match using the InChIKey YPBDMIVAGFLWPR-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone YPBDMIVAGFLWPR
Comments
Compound 34 is a potent inhibitor of the protein kinase ERN1 (endoplasmic reticulum to nucleus signaling 1) [1]. ERN1 is also known as IRE1, and is an endoplasmic reticulum stress sensor which signals to the nucleus in response to abnormal levels of unfolded proteins. Compound 34 inhibits the RNAse domain of the protein, like other salicylaldehyde-containing molecules.