compound 18 [PMID: 15664838]   Click here for help

GtoPdb Ligand ID: 6536

Compound class: Synthetic organic
Comment: This compound is a potent and selective inhibitor of dipeptidyl-peptidase 8 (DPP8) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 69.88
Molecular weight 504.23
XLogP 2.97
No. Lipinski's rules broken 0
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Canonical SMILES NC(C(=O)N1Cc2c(C1)cccc2)CC(=O)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
Isomeric SMILES NC(C(=O)N1Cc2c(C1)cccc2)CC(=O)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
InChI InChI=1S/C29H30F2N4O2/c30-24-9-5-20(6-10-24)28(21-7-11-25(31)12-8-21)34-15-13-33(14-16-34)27(36)17-26(32)29(37)35-18-22-3-1-2-4-23(22)19-35/h1-12,26,28H,13-19,32H2
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
dipeptidyl peptidase 8 Primary target of this compound Hs Inhibitor Inhibition 7.9 pIC50 - 1
pIC50 7.9 (IC50 1.4x10-8 M) [1]