compound 14 [PMID: 25050158]

Ligand id: 8539

Name: compound 14 [PMID: 25050158]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 74.6
Molecular weight 304.17
XLogP 5.09
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(3E)-4-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoic acid
Database Links
PubChem CID 86279004
Search Google for chemical match using the InChIKey XIQDGAUDNMVMCD-BQYQJAHWSA-N
Search Google for chemicals with the same backbone XIQDGAUDNMVMCD
Search UniChem for chemical match using the InChIKey XIQDGAUDNMVMCD-BQYQJAHWSA-N
Search UniChem for chemicals with the same backbone XIQDGAUDNMVMCD
Comments
Compound 14 is reported as a negative allosteric modulator (NAM) of the GABAB receptor [1]. Its structure is based on that of CGP7930, a positive allosteric modulator (PAM) of GABAB receptors.