FK-453   

GtoPdb Ligand ID: 5606

Synonyms: FK 453 | FK453
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 57.84
Molecular weight 375.19
XLogP 3.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCCC1CCCCN1C(=O)C=Cc1c(nn2c1cccc2)c1ccccc1
Isomeric SMILES OCC[C@H]1CCCCN1C(=O)/C=C/c1c(nn2c1cccc2)c1ccccc1
InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1
InChI Key OPLOPFHUHFGKMJ-JXOMPUQVSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
A1 receptor Hs Antagonist Antagonist 7.7 pKi - 1
pKi 7.7 (Ki 1.8x10-8 M) [1]
A2B receptor Hs Antagonist Antagonist 6.0 pKi - 1
pKi 6.0 (Ki 9.8x10-7 M) [1]
A2A receptor Hs Antagonist Antagonist 5.9 pKi - 1
pKi 5.9 (Ki 1.3x10-6 M) [1]
A3 receptor Hs Antagonist Antagonist 5.0 pKi - 1
pKi 5.0 (Ki 1x10-5 M) [1]