TRELAGLIPTIN

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Synonyms
Status
Molecule Category Free-form
UNII Q836OWG55H
EPA CompTox DTXSID00235678

Structure

InChI Key IWYJYHUNXVAVAA-OAHLLOKOSA-N
Smiles Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChI
InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20FN5O2
Molecular Weight 357.39
AlogP 0.53
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 97.05
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Inhibition of human DPP4 Homo sapiens 4.0 nM
Inhibition of human recombinant DPP4 using Gly-Pro-7-amido-4-methyl-coumarin as substrate incubated for 15 mins by fluorescence assay Homo sapiens 1.3 nM
Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins Homo sapiens 1.43 nM
Competitive inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins by Line-weaver-Burk plot analysis Homo sapiens 5.1 nM
In vivo inhibition of DPP4 activity in Sprague-Dawley rat plasma at 3 mg/kg, po via gavage using Gly-Pro-AMC as substrate measured over 52 hrs by fluorescence asay relative to control Rattus norvegicus 21.75 %
In vivo inhibition of DPP4 activity in Sprague-Dawley rat plasma at 3 mg/kg, po via gavage using Gly-Pro-AMC as substrate measured after 52 hrs by fluorescence asay relative to control Rattus norvegicus 2.14 %
In vivo inhibition of DPP4 activity in Sprague-Dawley rat plasma at 10 mg/kg, po via gavage using Gly-Pro-AMC as substrate measured over 52 hrs by fluorescence asay relative to control Rattus norvegicus 39.46 %
In vivo inhibition of DPP4 activity in Sprague-Dawley rat plasma at 10 mg/kg, po via gavage using Gly-Pro-AMC as substrate measured after 52 hrs by fluorescence asay relative to control Rattus norvegicus 72.63 %
In vivo inhibition of DPP4 activity in ICR mouse plasma at 3 mg/kg, po via gavage using Gly-Pro-AMC as substrate measured over 52 hrs by fluorescence asay relative to control Mus musculus 2.5 %
In vivo inhibition of DPP4 activity in ICR mouse plasma at 3 mg/kg, po via gavage using Gly-Pro-AMC as substrate measured after 52 hrs by fluorescence asay relative to control Mus musculus -8.33 %
In vivo inhibition of DPP4 activity in ICR mouse plasma at 10 mg/kg, po via gavage using Gly-Pro-AMC as substrate measured over 52 hrs by fluorescence asay relative to control Mus musculus 12.13 %
In vivo inhibition of DPP4 activity in ICR mouse plasma at 10 mg/kg, po via gavage using Gly-Pro-AMC as substrate measured after 52 hrs by fluorescence asay relative to control Mus musculus 1.03 %
Anti-diabetic activity in 8 hrs-fasted ICR mouse assessed as reduction in blood glucose AUC (0 to 120 mins) at 10 mg/kg, po pretre at ed for 60 mins followed by glucose challenge and measured after 120 mins post glucose challenge by OGTT rel at ive to control Mus musculus 19.3 %

Related Entries

Cross References

Resources Reference
ChEBI 134715
ChEMBL CHEMBL1650443
DrugBank DB15323
DrugCentral 5013
FDA SRS Q836OWG55H
PDB 6RL
PubChem 15983988
SureChEMBL SCHEMBL175726
ZINC ZINC000034505198
CONTENTS