xamoterol   Click here for help

GtoPdb Ligand ID: 538

Synonyms: ICI-118587
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 4
Rotatable bonds 10
Topological polar surface area 103.29
Molecular weight 339.18
XLogP -0.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(COc1ccc(cc1)O)CNCCNC(=O)N1CCOCC1
Isomeric SMILES OC(COc1ccc(cc1)O)CNCCNC(=O)N1CCOCC1
InChI InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)
InChI Key DXPOSRCHIDYWHW-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
β1-adrenoceptor Hs Agonist Partial agonist 7.0 pKi - 1
pKi 7.0 (Ki 1x10-7 M) [1]
Ligand mentioned in the following text fields