CPCCOEt   Click here for help

GtoPdb Ligand ID: 1382

Compound class: Synthetic organic
Comment: Representations of the stereochemistry of CPCCOEt in the literature vary, with the majority of sources specifying a 'flat' structure (as our listed references do), while a few detail (-)CPCCOEt.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 68.12
Molecular weight 247.08
XLogP 1.61
No. Lipinski's rules broken 0
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Canonical SMILES CCOC(=O)C12CC2C(=NO)c2c(O1)cccc2
Isomeric SMILES CCOC(=O)C12CC2/C(=N\O)/c2c(O1)cccc2
InChI InChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3/b14-11-
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu5 receptor Rn Allosteric modulator Neutral 4.9 pKB - 1
pKB 4.9 [1]
mGlu1 receptor Rn Allosteric modulator Negative 5.3 pKi - 2
pKi 5.3 [2]
mGlu1 receptor Rn Allosteric modulator Negative 5.3 pEC50 - 3
pEC50 5.3 (EC50 5x10-6 M) [3]
mGlu1 receptor Hs Allosteric modulator Negative 5.2 – 5.8 pIC50 - 4
pIC50 5.2 – 5.8 (IC50 6.3x10-6 – 1.5x10-6 M) [4]