compound 31 [PMID: 20936789]

Ligand id: 8180

Name: compound 31 [PMID: 20936789]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 120.03
Molecular weight 416.21
XLogP 1.26
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2R,3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2,3-dimethylpiperidine-4-carboxylic acid
Database Links
ChEMBL Ligand CHEMBL1276848
GtoPdb PubChem SID 249565860
PubChem CID 49837564
Search Google for chemical match using the InChIKey YPKLAWUGDWZBMV-OUCADQQQSA-N
Search Google for chemicals with the same backbone YPKLAWUGDWZBMV
Search UniChem for chemical match using the InChIKey YPKLAWUGDWZBMV-OUCADQQQSA-N
Search UniChem for chemicals with the same backbone YPKLAWUGDWZBMV
Comments
Compound 31 is a derivative designed to aid the identification of structural elements of the binding pocket of NIMA-related kinase 2 (NEK2) which determine selectivity of inhibitor binding [1].