OMARIGLIPTIN

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Synonyms
Status
Molecule Category Free-form
UNII CVP59Q4JE1
EPA CompTox DTXSID70153678

Structure

InChI Key MKMPWKUAHLTIBJ-ISTRZQFTSA-N
Smiles CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChI
InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H20F2N4O3S
Molecular Weight 398.44
AlogP 1.14
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 90.45
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Dipeptidyl peptidase IV inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 1.6-43.9 2.75-2.75 0.8 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.6-3.1 2.75-2.75 0.8 -
Mus musculus
- 43.9 - - 7-85

Target Conservation

Protein: Dipeptidyl peptidase IV
Description: Dipeptidyl peptidase 4
Organism : Homo sapiens
P27487 ENSG00000197635

Cross References

Resources Reference
ChEBI 134735
ChEMBL CHEMBL2105762
DrugBank DB11992
DrugCentral 5054
FDA SRS CVP59Q4JE1
Guide to Pharmacology 8402
PubChem 46209133
SureChEMBL SCHEMBL827590
ZINC ZINC000084758480
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