| Synonyms: | |
| Status: | Approved (1996) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | R06AX26 |
| UNII: | E6582LOH6V |
Structure
| InChI Key | RWTNPBWLLIMQHL-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value | |
|---|---|---|
| Molecular Formula | C32H39NO4 | |
| Molecular Weight | 501.67 | |
| AlogP | 5.51 | |
| Hydrogen Bond Acceptor | 4.0 | |
| Hydrogen Bond Donor | 3.0 | |
| Number of Rotational Bond | 10.0 | |
| Polar Surface Area | 81.0 | |
| Molecular species | ZWITTERION | |
| Aromatic Rings | 3.0 | |
| Heavy Atoms | 37.0 |
Experimental and Estimated Properties
| Property Name | Value | Unit | Method | |
|---|---|---|---|---|
| log P (octanol-water) | 2.810 | - | EST | |
| Atmospheric OH Rate Constant | 1.38E-10 | cm3/molecule-sec | EST | |
| Melting Point | 142.5 | deg C | EXP |
Pharmacology
| Primary Target | |
|---|---|
| H1 receptor |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | ||
|---|---|---|---|---|---|---|---|
|
Ion channel
Other ion channel
Pore-forming toxins (proteins and peptides)
|
- | - | - | - | 0 | ||
|
Ion channel
Voltage-gated ion channel
Potassium channels
Voltage-gated potassium channel
|
- | 21380-65000 | - | 23000 | 3 | ||
|
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Histamine receptor
|
- | 15-78 | - | 27 | - | ||
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 29 |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference | ||
|---|---|---|---|---|---|
| Hypersensitivity | 4 | D006967 | ClinicalTrials | ||
| Asthma | 3 | D001249 | ClinicalTrials | ||
| Rhinitis, Allergic, Seasonal | 3 | D006255 | ClinicalTrials | ||
| Rhinitis, Allergic, Perennial | 2 | D012221 | ClinicalTrials | ||
| Edema | 2 | D004487 | ClinicalTrials | ||
| Dermatitis, Atopic | 2 | D003876 | ClinicalTrials | ||
| Gastroesophageal Reflux | 2 | D005764 | ClinicalTrials | ||
| Carcinoma, Non-Small-Cell Lung | 1 | D002289 | ClinicalTrials |
Related Entries
Scaffolds
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 83799-24-0 |
| ChEBI | 5050 |
| ChEMBL | CHEMBL914 |
| DrugBank | DB00950 |
| DrugCentral | 1170 |
| EPA CompTox | DTXSID00861411 |
| FDA SRS | E6582LOH6V |
| Human Metabolome Database | HMDB0005030 |
| Guide to Pharmacology | 4819 |
| KEGG | C06999 |
| PharmGKB | PA449621 |
| PubChem | 3348 |
| SureChEMBL | SCHEMBL4900 |
CONTENTS