compound 3 [PMID: 25408830]   Click here for help

GtoPdb Ligand ID: 7811

PDB Ligand
Compound class: Synthetic organic
Comment: The discovery and activity of this compound is described in Demont et al (2014) [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 1
Rotatable bonds 5
Topological polar surface area 68.5
Molecular weight 394.2
XLogP 2.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)n(c(=O)n2C)C
Isomeric SMILES COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)n(c(=O)n2C)C
InChI InChI=1S/C22H26N4O3/c1-24-18-13-16(23-21(27)15-9-5-6-10-20(15)29-3)17(26-11-7-4-8-12-26)14-19(18)25(2)22(24)28/h5-6,9-10,13-14H,4,7-8,11-12H2,1-3H3,(H,23,27)
InChI Key LTUGYAOMCKNTGG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-2-methoxybenzamide
Database Links Click here for help
ChEMBL Ligand CHEMBL1522313
GtoPdb PubChem SID 223366142
PubChem CID 15990224
RCSB PDB Ligand 9F9
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SynPHARM 80630 (in complex with bromodomain and PHD finger containing 1)

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Tocris
GSK 5959
Cat. No. 5385