compound IV [PMID: 29351497]   Click here for help

GtoPdb Ligand ID: 11561

Compound class: Synthetic organic
Comment: This compound is reported as an inhibitor of RGS17 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 55.13
Molecular weight 342.14
XLogP 4.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(cc1)NC(=O)c1cc(nc2c1cccc2)c1ccc(o1)C
Isomeric SMILES Cc1ccc(cc1)NC(=O)c1cc(nc2c1cccc2)c1ccc(o1)C
InChI InChI=1S/C22H18N2O2/c1-14-7-10-16(11-8-14)23-22(25)18-13-20(21-12-9-15(2)26-21)24-19-6-4-3-5-17(18)19/h3-13H,1-2H3,(H,23,25)
InChI Key OBTZDIRUQWFRFZ-UHFFFAOYSA-N
References
1. Bodle CR, Schamp JH, O'Brien JB, Hayes MP, Wu M, Doorn JA, Roman DL. (2018)
Screen Targeting Lung and Prostate Cancer Oncogene Identifies Novel Inhibitors of RGS17 and Problematic Chemical Substructures.
SLAS Discov, 23 (4): 363-374. [PMID:29351497]