Trade Names: | |
Synonyms: | |
Status: | Approved (2011) |
Entry Type: | Small molecule |
Molecule Category: | Parent |
ATC: | A10BH05 |
UNII: | 3X29ZEJ4R2 |
InChI Key | LTXREWYXXSTFRX-QGZVFWFLSA-N |
---|---|
Smile | |
InChI |
|
Property Name | Value |
---|---|
Molecular Formula | C25H28N8O2 |
Molecular Weight | 472.55 |
AlogP | 1.15 |
Hydrogen Bond Acceptor | 10.0 |
Hydrogen Bond Donor | 1.0 |
Number of Rotational Bond | 4.0 |
Polar Surface Area | 116.86 |
Molecular species | BASE |
Aromatic Rings | 4.0 |
Heavy Atoms | 35.0 |
Action | Mechanism of Action | Reference |
---|---|---|
INHIBITOR | Dipeptidyl peptidase IV inhibitor | DailyMed |
Primary Target | |
---|---|
dipeptidyl peptidase 4 |
Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
---|---|---|---|---|---|---|
Enzyme
Protease
Serine protease
Serine protease SC clan
Serine protease S9B subfamily
|
- | 0-2 | 0-5 | - | 96 | |
Ion channel
Voltage-gated ion channel
Potassium channels
Voltage-gated potassium channel
|
- | - | - | - | 97 | |
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Acetylcholine receptor
|
- | 295-300 | - | - | - | |
Transcription factor
|
- | 41000-45000 | - | - | - | |
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 3 | |
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC22 family of organic cation and anion transporters
|
- | - | - | - | 0 | |
Transporter
Primary active transporter
ATP-binding cassette
ABCG subfamily
|
- | - | - | - | 25 |
Mesh Heading | Maximum Phase | Mesh ID | Reference |
---|---|---|---|
Severe Acute Respiratory Syndrome | 3 | D045169 | ClinicalTrials |
Respiratory Tract Diseases | 3 | D012140 | ClinicalTrials |
Hypertension | 1 | D006973 | ClinicalTrials |
Carcinoma, Non-Small-Cell Lung | 1 | D002289 | ClinicalTrials |
Schizophrenia | 1 | D012559 | ClinicalTrials |
Esophageal Neoplasms | 1 | D004938 | ClinicalTrials |
Renal Insufficiency | 1 | D051437 | ClinicalTrials |
Stomach Neoplasms | 1 | D013274 | ClinicalTrials |
Side effects | Relative Frequency (%) | Labels | |
---|---|---|---|
Infections and infestations Nasopharyngitis | 7.01 | ||
Infections and infestations Nasopharyngitis | |||
Gastrointestinal disorders Diarrhoea | 3.28 | ||
Gastrointestinal disorders Diarrhoea | |||
Respiratory, thoracic and mediastinal disorders Cough | 2.1 | ||
Respiratory, thoracic and mediastinal disorders Cough |
Resources | Reference |
---|---|
CAS NUMBER | 668270-12-0 |
ChEBI | 68610 |
ChEMBL | CHEMBL237500 |
DrugBank | DB08882 |
DrugCentral | 4175 |
FDA SRS | 3X29ZEJ4R2 |
Guide to Pharmacology | 6318 |
PDB | 356 |
PubChem | 10096344 |
SureChEMBL | SCHEMBL160188 |
ZINC | ZINC000003820029 |