CARMEGLIPTIN

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Synonyms
Status
Molecule Category Free-form
UNII 9Z723VGH7J

Structure

InChI Key GUYMHFIHHOEFOA-ZCPGHIKRSA-N
Smiles COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3C[C@@H](CF)CC3=O)CN1CC2
InChI
InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15+,16+,17+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H28FN3O3
Molecular Weight 377.46
AlogP 1.52
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 68.03
Molecular species BASE
Aromatic Rings 1.0
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
- 6.8-6.8 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6.8-6.8 - - -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL591118
DrugBank DB12268
FDA SRS 9Z723VGH7J
PDB B1Q
PubChem 11417567
SureChEMBL SCHEMBL419289
ZINC ZINC000038358483
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