compound 16m [PMID: 19931453]   Click here for help

GtoPdb Ligand ID: 6429

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 58.12
Molecular weight 358.16
XLogP 3.62
No. Lipinski's rules broken 0
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Canonical SMILES CCC1CCCCN1C(=O)c1cnc(c(c1)Cl)Nc1ccc(nc1)C
Isomeric SMILES CC[C@@H]1CCCCN1C(=O)c1cnc(c(c1)Cl)Nc1ccc(nc1)C
InChI InChI=1S/C19H23ClN4O/c1-3-16-6-4-5-9-24(16)19(25)14-10-17(20)18(22-11-14)23-15-8-7-13(2)21-12-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,22,23)/t16-/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu5 receptor Hs Allosteric modulator Negative 7.4 pKi - 1
pKi 7.4 (Ki 3.8x10-8 M) [1]
mGlu5 receptor Hs Allosteric modulator Negative 7.5 pIC50 - 1
pIC50 7.5 (IC50 3.2x10-8 M) [1]