compound 23c [PMID: 17929793]   Click here for help

GtoPdb Ligand ID: 6345

Compound class: Synthetic organic
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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 2
Topological polar surface area 105.99
Molecular weight 366.08
XLogP 2.11
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc(cc1)n1cnc2c(c1=O)sc1c2c2NCCOc2cn1
Isomeric SMILES COc1ccc(cc1)n1cnc2c(c1=O)sc1c2c2NCCOc2cn1
InChI InChI=1S/C18H14N4O3S/c1-24-11-4-2-10(3-5-11)22-9-21-15-13-14-12(25-7-6-19-14)8-20-17(13)26-16(15)18(22)23/h2-5,8-9,19H,6-7H2,1H3
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu1 receptor Rn Allosteric modulator Negative 9.4 pKi - 1
pKi 9.4 (Ki 4x10-10 M) [1]
mGlu1 receptor Hs Allosteric modulator Negative 8.6 pIC50 - 1
pIC50 8.6 (IC50 2.5x10-9 M) [1]