FK-888   Click here for help

GtoPdb Ligand ID: 2114

Synonyms: FK 888 | FK888 | L-alaninamide
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 94.88
Molecular weight 588.27
XLogP 4.96
No. Lipinski's rules broken 0
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Canonical SMILES OC1CC(N(C1)C(=O)c1cn(c2c1cccc2)C)C(=O)NC(C(=O)N(Cc1ccccc1)C)Cc1ccc2c(c1)cccc2
Isomeric SMILES O[C@@H]1C[C@H](N(C1)C(=O)c1cn(c2c1cccc2)C)C(=O)N[C@H](C(=O)N(Cc1ccccc1)C)Cc1ccc2c(c1)cccc2
InChI InChI=1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42)/t28-,31+,33+/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
NK1 receptor Hs Antagonist Antagonist 9.1 pKi - 2
pKi 9.1 (Ki 8x10-10 M) [2]
NK2 receptor Hs Antagonist Antagonist 6.1 pKi - 1
pKi 6.1 [1]