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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
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
SynPHARM 81576 (in complex with Pim-1 proto-oncogene, serine/threonine kinase)
81577 (in complex with Pim-3 proto-oncogene, serine/threonine kinase)
UniChem Compound Search for chemical match using the InChIKey OWAWOKKHZNRHGV-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OWAWOKKHZNRHGV-UHFFFAOYSA-N