VU0366058   Click here for help

GtoPdb Ligand ID: 6438

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 3
Topological polar surface area 87.63
Molecular weight 331.09
XLogP 3.26
No. Lipinski's rules broken 0
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Canonical SMILES N#Cc1cnc(nc1c1ccc(cc1)F)Nc1nc2c(o1)cccc2
Isomeric SMILES N#Cc1cnc(nc1c1ccc(cc1)F)Nc1nc2c(o1)cccc2
InChI InChI=1S/C18H10FN5O/c19-13-7-5-11(6-8-13)16-12(9-20)10-21-17(23-16)24-18-22-14-3-1-2-4-15(14)25-18/h1-8,10H,(H,21,22,23,24)
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu5 receptor Rn Allosteric modulator Negative 7.1 pKi - 1
pKi 7.1 (Ki 8.4x10-8 M) [1]
mGlu5 receptor Rn Allosteric modulator Negative 7.0 pIC50 - 1
pIC50 7.0 (IC50 9.1x10-8 M) [1]