MK-7725   

GtoPdb Ligand ID: 8502

Synonyms: MK7725
Compound class: Synthetic organic
Comment: MK-7725 is reported as a selective non-peptide agonist of the BB3 receptor [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 139.06
Molecular weight 615.1
XLogP 6.3
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES FC(Oc1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2c1c(ccc2)c1noc(n1)C(O)(C)C)C(F)(F)F)(F)F
Isomeric SMILES FC(Oc1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2c1c(ccc2)c1noc(n1)C(O)(C)C)C(F)(F)F)(F)F
InChI InChI=1S/C25H19F6N5O5S/c1-23(2,37)22-34-21(35-41-22)16-4-3-5-17-19(16)36(12-13-6-11-18(24(26,27)28)33-20(13)32-17)42(38,39)15-9-7-14(8-10-15)40-25(29,30)31/h3-11,37H,12H2,1-2H3,(H,32,33)
InChI Key WQQNCCUPGPFWOI-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel