compound 14 [PMID: 19831390]

Ligand id: 8151

Name: compound 14 [PMID: 19831390]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 96.23
Molecular weight 452.11
XLogP 4.16
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(E,2S)-N-(3-bromophenyl)-N'-cyano-2-methyl-4-{5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine-1-carboximidamide
Database Links
CAS Registry No. 1116571-01-7
ChEMBL Ligand CHEMBL570126
GtoPdb PubChem SID 249565831
PubChem CID 44477445
Search Google for chemical match using the InChIKey KSECQYDNQYAZMQ-AWEZNQCLSA-N
Search Google for chemicals with the same backbone KSECQYDNQYAZMQ
Search UniChem for chemical match using the InChIKey KSECQYDNQYAZMQ-AWEZNQCLSA-N
Search UniChem for chemicals with the same backbone KSECQYDNQYAZMQ
Comments
Compound 14 is one of the analogues designed in the search for novel, biologically active LIM domain kinase 2 (LIMK2) inhibitors [1].