SR59230A   Click here for help

GtoPdb Ligand ID: 547

Synonyms: SR 59,230A | SR-59230A
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 2
Rotatable bonds 7
Topological polar surface area 41.49
Molecular weight 325.2
XLogP 4.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCc1ccccc1OCC(CNC1CCCc2c1cccc2)O
Isomeric SMILES CCc1ccccc1OC[C@H](CN[C@H]1CCCc2c1cccc2)O
InChI InChI=1S/C21H27NO2/c1-2-16-8-4-6-13-21(16)24-15-18(23)14-22-20-12-7-10-17-9-3-5-11-19(17)20/h3-6,8-9,11,13,18,20,22-23H,2,7,10,12,14-15H2,1H3/t18-,20-/m0/s1
InChI Key VFDHMSXXELYMRW-ICSRJNTNSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
β2-adrenoceptor Hs Antagonist Antagonist 9.3 pKi - 1
pKi 9.3 [1]
β1-adrenoceptor Hs Antagonist Antagonist 8.6 pKi - 1
pKi 8.6 [1]
β3-adrenoceptor Hs Antagonist Antagonist 6.9 – 8.4 pKi - 1-3
pKi 6.9 – 8.4 [1-3]
Ligand mentioned in the following text fields