TRELAGLIPTIN

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: Parent
UNII: Q836OWG55H

Structure
InChI Key IWYJYHUNXVAVAA-OAHLLOKOSA-N
Smile 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
- 1-4 - 5 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Diabetes Mellitus, Type 2 3 D003924 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 865759-25-7
ChEBI 134715
ChEMBL CHEMBL1650443
DrugBank DB15323
DrugCentral 5013
EPA CompTox DTXSID00235678
FDA SRS Q836OWG55H
PDB 6RL
PubChem 15983988
SureChEMBL SCHEMBL175726
ZINC ZINC000034505198
CONTENTS