compound 20 [PMID: 22136433]

Ligand id: 8156

Name: compound 20 [PMID: 22136433]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 69.85
Molecular weight 362.07
XLogP 1.24
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
7',8'-dichloro-9'-methyl-1'-oxo-1',2',4',9'-tetrahydrospiro[piperidine-4,3'-pyrido[3,4-b]indole]-4'-carbonitrile
Database Links
ChEMBL Ligand CHEMBL1945559
GtoPdb PubChem SID 249565836
PubChem CID 54613583
Search Google for chemical match using the InChIKey OWAWOKKHZNRHGV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OWAWOKKHZNRHGV
Search UniChem for chemical match using the InChIKey OWAWOKKHZNRHGV-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OWAWOKKHZNRHGV
SynPHARM 81576 (in complex with Pim-1 proto-oncogene, serine/threonine kinase)
81577 (in complex with Pim-3 proto-oncogene, serine/threonine kinase)
Comments
Compound 20 is an analogue developed on a 7,8-dichloro-1-oxo-β-carboline scaffold in a study to identify kinase inhibitors with novel binding modes [1].