SITAGLIPTIN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC A10BH01
UNII QFP0P1DV7Z
EPA CompTox DTXSID70197572

Structure

InChI Key MFFMDFFZMYYVKS-SECBINFHSA-N
Smiles N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChI
InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15F6N5O
Molecular Weight 407.32
AlogP 2.02
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 77.04
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 3.5-120 5.3-13.5 - 11-101.9
Epigenetic regulator Writer Protein methyltransferase SET domain
- - - - 6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3.5-120 5.3-13.5 - 4.24-101.9
Mus musculus
- 14.7-46 - - 24-59.5
Rattus norvegicus
- 33 - - 20-82

Environmental Exposure

Environmental Exposure Map
Countries
Croatia
Czech Republic
Germany
Hungary
Romania
Slovakia
Slovenia
USA

Cross References

Resources Reference
ChEBI 40237
ChEMBL CHEMBL1422
DrugBank DB01261
DrugCentral 2448
FDA SRS QFP0P1DV7Z
Human Metabolome Database HMDB0015390
Guide to Pharmacology 6286
PDB 715
PharmGKB PA164748978
PubChem 4369359
SureChEMBL SCHEMBL17783
ZINC ZINC000001489478
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