compound 20 [PMID: 22136433]   Click here for help

GtoPdb Ligand ID: 8156

Compound class: Synthetic organic
Comment: 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].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 69.85
Molecular weight 362.07
XLogP 2.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CC1c2c3ccc(c(c3n(c2C(=O)NC21CCNCC2)C)Cl)Cl
Isomeric SMILES N#CC1c2c3ccc(c(c3n(c2C(=O)NC21CCNCC2)C)Cl)Cl
InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
InChI Key OWAWOKKHZNRHGV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7',8'-dichloro-9'-methyl-1'-oxo-1',2',4',9'-tetrahydrospiro[piperidine-4,3'-pyrido[3,4-b]indole]-4'-carbonitrile
Database Links Click here for help
ChEMBL Ligand CHEMBL1945559
GtoPdb PubChem SID 249565836
PubChem CID 54613583
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SynPHARM 81576 (in complex with Pim-1 proto-oncogene, serine/threonine kinase)
81577 (in complex with Pim-3 proto-oncogene, serine/threonine kinase)