compound 11j [PMID: 23021994]   

GtoPdb Ligand ID: 8827

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].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key RZFJBSIAXYEPBX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[4-[4-[2-[4-chloro-3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methylurea
Comments
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].
Database Links
ChEMBL Ligand CHEMBL2158866
GtoPdb PubChem SID 252827484
PubChem CID 71458575
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