SAXAGLIPTIN

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Trade Names
Synonyms
Status
Molecule Category Mixture
ATC A10BH03
UNII 8I7IO46IVQ
EPA CompTox DTXSID7048580

Structure

InChI Key QGJUIPDUBHWZPV-SGTAVMJGSA-N
Smiles N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChI
InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H25N3O2
Molecular Weight 315.42
AlogP 1.16
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 90.35
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 0.6-244 0.3-15.9 0.6-130 87-87
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3-50 0.3-15.9 0.6-130 -
Rattus norvegicus
- - - - 87-87

Cross References

Resources Reference
ChEBI 71272
ChEMBL CHEMBL385517
DrugBank DB06335
DrugCentral 4114
FDA SRS 8I7IO46IVQ
Human Metabolome Database HMDB0015634
Guide to Pharmacology 6316
PharmGKB PA165958362
SureChEMBL SCHEMBL17168
ChEBI 71271
ChEMBL CHEMBL2103745
FDA SRS 9GB927LAJW
Guide to Pharmacology 6316
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