example 8 [WO1999033801A1]   Click here for help

GtoPdb Ligand ID: 8581

Compound class: Synthetic organic
Comment: Example 8 binds to and inhibits the activity of tripeptidyl peptidase II (TPP2) [1]. TPP2 is vital for essential processes such as antigen processing, apoptosis and cell division, with inhibitors predicted to have clinical potential in muscle wasting diseases, obesity, and cancer [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 75.43
Molecular weight 347.13
XLogP 1.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(C(=O)N1C(Cc2c1cccc2F)C(=O)NCC(F)(F)F)N
Isomeric SMILES CC[C@@H](C(=O)N1[C@H](Cc2c1cccc2F)C(=O)NCC(F)(F)F)N
InChI InChI=1S/C15H17F4N3O2/c1-2-10(20)14(24)22-11-5-3-4-9(16)8(11)6-12(22)13(23)21-7-15(17,18)19/h3-5,10,12H,2,6-7,20H2,1H3,(H,21,23)/t10-,12+/m0/s1
InChI Key GNYDXSHWPPTVEX-CMPLNLGQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 252166782
PubChem CID 57180216
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