WNN0109-C011   Click here for help

GtoPdb Ligand ID: 11907

Compound class: Synthetic organic
Comment: WNN0109-C011 is a small molecule dual RXFP3/4 agonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 14
Topological polar surface area 170.82
Molecular weight 577.19
XLogP 3.94
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(COc1ccc(c(c1)NS(=O)(=O)C)O)CNC(CCc1ccc(cc1)NS(=O)(=O)c1ccccc1)(C)C
Isomeric SMILES CC(C)(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NCC(O)COc1cc(NS(=O)(=O)C)c(O)cc1
InChI InChI=1S/C27H35N3O7S2/c1-27(2,28-18-22(31)19-37-23-13-14-26(32)25(17-23)30-38(3,33)34)16-15-20-9-11-21(12-10-20)29-39(35,36)24-7-5-4-6-8-24/h4-14,17,22,28-32H,15-16,18-19H2,1-3H3
InChI Key CRHQDPKUNJKFEB-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel