ALOGLIPTIN

Search structure
Synonyms:
Status: Approved (2013)
Entry Type: Small molecule
Molecule Category: Parent
ATC: A10BH04
UNII: JHC049LO86

Structure
InChI Key ZSBOMTDTBDDKMP-OAHLLOKOSA-N
Smile Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChI
InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21N5O2
Molecular Weight 339.4
AlogP 0.39
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 25.0

Pharmacology

Primary Target
dipeptidyl peptidase 4
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 1-24 2-29 - 85-97

Indications

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

Related Entries

Scaffolds

Salt
Mixture

Cross References

Resources Reference
CAS NUMBER 850649-61-5
ChEBI 72323
ChEMBL CHEMBL376359
DrugBank DB06203
DrugCentral 4340
EPA CompTox DTXSID90234130
FDA SRS JHC049LO86
Guide to Pharmacology 6319
PDB T22
PubChem 11450633
SureChEMBL SCHEMBL121028
ZINC ZINC000014961096
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