LSP1-2111   Click here for help

GtoPdb Ligand ID: 6739

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 5
Rotatable bonds 8
Topological polar surface area 203.26
Molecular weight 364.07
XLogP -2.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(cc(c1O)[N+](=O)[O-])C(P(=O)(CCC(C(=O)O)N)O)O
Isomeric SMILES COc1cc(cc(c1O)[N+](=O)[O-])C(P(=O)(CC[C@@H](C(=O)O)N)O)O
InChI InChI=1S/C12H17N2O9P/c1-23-9-5-6(4-8(10(9)15)14(19)20)12(18)24(21,22)3-2-7(13)11(16)17/h4-5,7,12,15,18H,2-3,13H2,1H3,(H,16,17)(H,21,22)/t7-,12?/m0/s1
InChI Key PEXVMHLARUAHNC-KAJCPDDVSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu6 receptor Rn Agonist Agonist 5.8 pEC50 - 1
pEC50 5.8 (EC50 1.7x10-6 M) [1]
mGlu4 receptor Rn Agonist Agonist 5.7 pEC50 - 1
pEC50 5.7 (EC50 2.2x10-6 M) [1]
mGlu7 receptor Rn Agonist Agonist 4.3 pEC50 - 1
pEC50 4.3 (EC50 5.3x10-5 M) [1]