IIK7   Click here for help

GtoPdb Ligand ID: 1350

Compound class: Synthetic organic
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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 7
Topological polar surface area 43.26
Molecular weight 348.18
XLogP 4.37
No. Lipinski's rules broken 0
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Canonical SMILES CCCC(=O)NCCc1c2c3ccccc3Cn2c2c1cc(OC)cc2
Isomeric SMILES CCCC(=O)NCCc1c2c3ccccc3Cn2c2c1cc(OC)cc2
InChI InChI=1S/C22H24N2O2/c1-3-6-21(25)23-12-11-18-19-13-16(26-2)9-10-20(19)24-14-15-7-4-5-8-17(15)22(18)24/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,23,25)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
MT2 receptor Hs Agonist Full agonist 10.3 pKi - 2-3
pKi 10.3 (Ki 5x10-11 M) [2-3]
MT2 receptor Mm Agonist Full agonist 10.3 pKi - 1
pKi 10.3 (Ki 5.2x10-11 M) [1]
MT1 receptor Hs Agonist Full agonist 8.3 pKi - 2
pKi 8.3 [2]