β-FNA   

GtoPdb Ligand ID: 1631

Synonyms: beta-funaltrexamine | naltrexone fumarate methyl ester
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 108.33
Molecular weight 454.21
XLogP 0.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COC(=O)C=CC(=O)NC1CCC2(C34C1Oc1c4c(CC2N(CC3)CC2CC2)ccc1O)O
Isomeric SMILES COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O
InChI InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)/b7-6+/t16-,18-,23+,24+,25-/m1/s1
InChI Key PQKHESYTSKMWFP-WZJCLRDWSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
κ receptor Hs Antagonist Antagonist 9.7 pKi - 2
pKi 9.7 [2]
μ receptor Hs Antagonist Antagonist 9.5 pKi - 2
pKi 9.5 [2]
μ receptor Mm Antagonist Antagonist 9.5 pKi - 1
pKi 9.5 [1]
δ receptor Hs Antagonist Antagonist 7.9 pKi - 2
pKi 7.9 [2]