spiroxatrine   Click here for help

GtoPdb Ligand ID: 53

Synonyms: spiroxamide
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 54.04
Molecular weight 379.19
XLogP 2.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1NCN(C21CCN(CC2)CC1COc2c(O1)cccc2)c1ccccc1
Isomeric SMILES O=C1NCN(C21CCN(CC2)CC1COc2c(O1)cccc2)c1ccccc1
InChI InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)
InChI Key JVGBTTIJPBFLTE-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
α2C-adrenoceptor Hs Antagonist Antagonist 9.0 pKi - 2
pKi 9.0 [2]
5-HT1A receptor Hs Agonist Full agonist 8.8 pKi - 1
pKi 8.8 [1]
α2B-adrenoceptor Hs Antagonist Antagonist 8.8 pKi - 2
pKi 8.8 [2]
α1D-adrenoceptor Hs Antagonist Antagonist 7.9 pKi - 4
pKi 7.9 [4]
α1B-adrenoceptor Hs Antagonist Antagonist 7.6 pKi - 4
pKi 7.6 [4]
α1A-adrenoceptor Hs Antagonist Antagonist 7.3 pKi - 4
pKi 7.3 [4]
α2A-adrenoceptor Hs Antagonist Antagonist 7.3 pKi - 2
pKi 7.3 [2]
5-HT2B receptor Hs Antagonist Antagonist 6.3 – 6.8 pKi - 3
pKi 6.3 – 6.8 [3]