| Trade Names: | |
| Synonyms: | |
| Status: | Approved (2011) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | A10BH05 |
| UNII: | 3X29ZEJ4R2 |
Structure
| InChI Key | LTXREWYXXSTFRX-QGZVFWFLSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| 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 |
Pharmacology
| 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 |
Indications
| 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 |
Related Entries
Side Effects from Label
Side Effects (PT)
| 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 |
Adverse Reactions
System Organ Classification (SOC)
Cross References
| 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 |
CONTENTS