S20928   

GtoPdb Ligand ID: 1360

Synonyms: S 20928 | S-20928
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 29.1
Molecular weight 253.15
XLogP 3.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(C1CCC1)NCCc1cccc2c1cccc2
Isomeric SMILES O=C(C1CCC1)NCCc1cccc2c1cccc2
InChI InChI=1S/C17H19NO/c19-17(15-8-4-9-15)18-12-11-14-7-3-6-13-5-1-2-10-16(13)14/h1-3,5-7,10,15H,4,8-9,11-12H2,(H,18,19)
InChI Key GLXSBZGTGMPDKH-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
MT2 receptor Hs Antagonist Antagonist 7.1 – 7.2 pKi - 1
pKi 7.1 – 7.2 [1]
MT1 receptor Hs Antagonist Antagonist 6.4 – 6.9 pKi - 1
pKi 6.4 – 6.9 [1]