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

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 1.3-4 - 5.1 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.3-4 - 5.1 -
Mus musculus
- - - - -8.33-19.3
Rattus norvegicus
- - - - 2.14-72.63

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
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