compound 34 [PMID: 24749861]

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Ligands
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	120.62
Molecular weight	287.09
XLogP	2.4
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

IUPAC Name

7-formyl-8-hydroxy-5-oxo-1H,2H,3H,4H,5H-chromeno[3,4-c]pyridine-3-carboximidamide

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.

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.

Database Links
ChEMBL Ligand	CHEMBL3265274
GtoPdb PubChem SID	249565809
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