VU0400195   Click here for help

GtoPdb Ligand ID: 6233

Synonyms: ML182
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 1
Rotatable bonds 4
Topological polar surface area 79.37
Molecular weight 393.09
XLogP 2.13
No. Lipinski's rules broken 0
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Canonical SMILES O=C1C2C3C=CC(C2C(=O)N1c1ccc(cc1Cl)NC(=O)c1ccccn1)C3
Isomeric SMILES O=C1C2[C@H]3C=C[C@@H]([C@H]2C(=O)N1c1ccc(cc1Cl)NC(=O)c1ccccn1)C3
InChI InChI=1S/C21H16ClN3O3/c22-14-10-13(24-19(26)15-3-1-2-8-23-15)6-7-16(14)25-20(27)17-11-4-5-12(9-11)18(17)21(25)28/h1-8,10-12,17-18H,9H2,(H,24,26)/t11-,12+,17-,18?/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu4 receptor Hs Allosteric modulator Positive 6.5 pEC50 - 1
pEC50 6.5 (EC50 2.91x10-7 M) [1]
mGlu4 receptor Rn Allosteric modulator Positive 6.4 pEC50 - 1
pEC50 6.4 (EC50 3.76x10-7 M) [1]