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
SMILES / InChI / InChIKey
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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
InChI Key ZKIQFLSGMMYCGS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione
Database Links Click here for help
ChEMBL Ligand CHEMBL367368
GtoPdb PubChem SID 178103150
PubChem CID 11375559
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