compound 2 [PMID: 21627121]

Ligand id: 8149

Name: compound 2 [PMID: 21627121]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 61.96
Molecular weight 286.05
XLogP 2.41
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
Database Links
BindingDB Ligand 50418829
ChEMBL Ligand CHEMBL1802381
PubChem CID 16662746
Search Google for chemical match using the InChIKey SEPHEVMRHYRRLS-GHXNOFRVSA-N
Search Google for chemicals with the same backbone SEPHEVMRHYRRLS
Search UniChem for chemical match using the InChIKey SEPHEVMRHYRRLS-GHXNOFRVSA-N
Search UniChem for chemicals with the same backbone SEPHEVMRHYRRLS
Comments
Compound 2 is an analogue tested in a medicinal chemistry study to identify novel, irreversible inhibitors of NIMA-related kinase 2 (Nek2), a centrosome-associated serine/threonine kinase with a role in kinesin-5-driven bipolar spindle assembly [1].