compound 2 [PMID: 25408830]   

GtoPdb Ligand ID: 7810

Compound class: Synthetic organic
Comment: The discovery and activity of this compound is described in Demont et al (2014) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 81.48
Molecular weight 345.11
XLogP 2.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cc1ccc(c(c1)C)S(=O)(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
Isomeric SMILES Cc1ccc(c(c1)C)S(=O)(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
InChI InChI=1S/C17H19N3O3S/c1-11-5-8-16(12(2)9-11)24(22,23)18-13-6-7-14-15(10-13)20(4)17(21)19(14)3/h5-10,18H,1-4H3
InChI Key HVGVNYJRZJHYBS-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dimethylbenzenesulfonamide
Database Links
ChEMBL Ligand CHEMBL1444120
GtoPdb PubChem SID 223366141
PubChem CID 1253361
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