SAXAGLIPTIN

Search structure
Trade Names:
Synonyms:
Status: Approved (2009)
Entry Type: Small molecule
Molecule Category: Parent
ATC: A10BH03
UNII: 8I7IO46IVQ

Structure
InChI Key AFNTWHMDBNQQPX-NHKADLRUSA-N
Smile N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2.O
InChI
InChI=1S/C18H25N3O2.H2O/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;1H2/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

Primary Target
dipeptidyl peptidase 4
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 100000 - - -
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 1-50 0-16 1-1 87-87

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Diabetes Mellitus 4 D003920 ClinicalTrials
Polycystic Ovary Syndrome 3 D011085 ClinicalTrials
Diabetes Mellitus, Type 2 3 D003924 ClinicalTrials
Myocardial Infarction 3 D009203 ClinicalTrials
Glucose Intolerance 2 D018149 ClinicalTrials
Diabetes Mellitus, Type 1 2 D003922 ClinicalTrials

Related Entries

Scaffolds

Salt
Mixture

Side Effects from Label

Cross References

Resources Reference
CAS NUMBER 361442-04-8
ChEBI 71272
ChEMBL CHEMBL385517
DrugBank DB06335
DrugCentral 4114
EPA CompTox DTXSID7048580
FDA SRS 8I7IO46IVQ
Human Metabolome Database HMDB0015634
Guide to Pharmacology 6316
PharmGKB PA165958362
SureChEMBL SCHEMBL17168
CAS NUMBER 361442-04-8
ChEBI 71271
ChEMBL CHEMBL2103745
FDA SRS 9GB927LAJW
Guide to Pharmacology 6316
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