compound 11j [PMID: 23021994]   Click here for help

GtoPdb Ligand ID: 8827

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 11j is reported as one of the lead compounds in the search for selective inhibitors of human SMG1 kinase (SMG1 phosphatidylinositol 3-kinase-related kinase) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 137.59
Molecular weight 565.17
XLogP 3.92
No. Lipinski's rules broken 0
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Canonical SMILES CNC(=O)Nc1ccc(cc1)c1nccc(c1)c1ccnc(n1)Nc1ccc(c(c1)S(=O)(=O)N(CC)CC)Cl
Isomeric SMILES CNC(=O)Nc1ccc(cc1)c1nccc(c1)c1ccnc(n1)Nc1ccc(c(c1)S(=O)(=O)N(CC)CC)Cl
InChI InChI=1S/C27H28ClN7O3S/c1-4-35(5-2)39(37,38)25-17-21(10-11-22(25)28)32-26-31-15-13-23(34-26)19-12-14-30-24(16-19)18-6-8-20(9-7-18)33-27(36)29-3/h6-17H,4-5H2,1-3H3,(H2,29,33,36)(H,31,32,34)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL2158866
GtoPdb PubChem SID 252827484
PubChem CID 71458575
RCSB PDB Ligand 88C, 88C
Search Google for chemical match using the InChIKey RZFJBSIAXYEPBX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RZFJBSIAXYEPBX
UniChem Compound Search for chemical match using the InChIKey RZFJBSIAXYEPBX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey RZFJBSIAXYEPBX-UHFFFAOYSA-N