| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1991) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | J01FA09 |
| UNII: | H1250JIK0A |
Structure
| InChI Key | AGOYDEPGAOXOCK-KCBOHYOISA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C38H69NO13 |
| Molecular Weight | 747.96 |
| AlogP | 2.44 |
| Hydrogen Bond Acceptor | 14.0 |
| Hydrogen Bond Donor | 4.0 |
| Number of Rotational Bond | 8.0 |
| Polar Surface Area | 182.91 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 0.0 |
| Heavy Atoms | 52.0 |
Experimental and Estimated Properties
| Property Name | Value | Unit | Method |
|---|---|---|---|
| log P (octanol-water) | 3.16 | - | EXP |
| pKa Dissociation Constant | 8.99 | - | EXP |
| Henry's Law Constant | 1.73E-29 | atm-m3/mole | EST |
| Atmospheric OH Rate Constant | 4.78E-10 | cm3/molecule-sec | EST |
| Melting Point | 220 dec | deg C | EXP |
| Water Solubility | 0.342 | mg/L | EST |
| Vapor Pressure | 8.60E-27 | mm Hg | EST |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Cytochrome P450
Cytochrome P450 family 3
Cytochrome P450 family 3A
Cytochrome P450 3A4
|
- | - | - | 5490 | - | |
|
Ion channel
Ligand-gated ion channel
GABA-A receptor
|
- | - | 1 | - | 18-45 | |
|
Ion channel
Voltage-gated ion channel
Potassium channels
Voltage-gated potassium channel
|
- | 33113-58884 | - | - | - | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | 3090 | - | - | 54-81 |
Metabolites
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Sinusitis | 4 | D012852 | ClinicalTrials |
| Bronchitis, Chronic | 4 | D029481 | ClinicalTrials |
| Multiple Myeloma | 3 | D009101 | ClinicalTrials |
| Tuberculosis | 3 | D014376 | ClinicalTrials |
| Bronchopulmonary Dysplasia | 3 | D001997 | ClinicalTrials |
| Crohn Disease | 3 | D003424 | ClinicalTrials |
| Heart Diseases | 3 | D006331 | ClinicalTrials |
| Asthma | 3 | D001249 | ClinicalTrials |
| Lymphoma, Non-Hodgkin | 3 | D008228 | ClinicalTrials |
| Shock, Septic | 3 | D012772 | ClinicalTrials |
| Bronchiolitis Obliterans | 3 | D001989 | ClinicalTrials |
| Mycobacterium avium-intracellulare Infection | 3 | D015270 | ClinicalTrials |
| Helicobacter Infections | 3 | D016481 | ClinicalTrials |
| Pneumonia, Bacterial | 3 | D018410 | ClinicalTrials |
| Sepsis | 3 | D018805 | ClinicalTrials |
| Hemorrhage | 3 | D006470 | ClinicalTrials |
| Stomach Neoplasms | 3 | D013274 | ClinicalTrials |
| Gastritis | 3 | D005756 | ClinicalTrials |
| Stomach Ulcer | 3 | D013276 | ClinicalTrials |
| Idiopathic Hypersomnia | 2 | D020177 | ClinicalTrials |
| Severe Acute Respiratory Syndrome | 2 | D045169 | ClinicalTrials |
| Buruli Ulcer | 2 | D054312 | ClinicalTrials |
| Lymphoma, B-Cell, Marginal Zone | 2 | D018442 | ClinicalTrials |
| Leukemia, Lymphocytic, Chronic, B-Cell | 2 | D015451 | ClinicalTrials |
| Carcinoma, Squamous Cell | 2 | D002294 | ClinicalTrials |
| Cystic Fibrosis | 2 | D003550 | ClinicalTrials |
| Periodontitis | 2 | D010518 | ClinicalTrials |
| Carcinoma, Non-Small-Cell Lung | 2 | D002289 | ClinicalTrials |
| Narcolepsy | 2 | D009290 | ClinicalTrials |
| Lymphoma | 2 | D008223 | ClinicalTrials |
| Toxoplasmosis, Cerebral | 2 | D016781 | ClinicalTrials |
| Pseudomyxoma Peritonei | 2 | D011553 | ClinicalTrials |
| Anovulation | 1 | D000858 | ClinicalTrials |
| Parkinson Disease | 1 | D010300 | ClinicalTrials |
| Neoplasms | 1 | D009369 | ClinicalTrials |
| HIV Infections | 1 | D015658 | ClinicalTrials |
| HIV Infections | 1 | D015658 | ClinicalTrials |
| Neoplasm Metastasis | 1 | D009362 | ClinicalTrials |
| Venous Thromboembolism | 1 | D054556 | ClinicalTrials |
| Neoplasms | 1 | D009369 | ClinicalTrials |
| Prostatic Neoplasms, Castration-Resistant | 1 | D064129 | ClinicalTrials |
| Depressive Disorder, Major | 1 | D003865 | ClinicalTrials |
| Osteomyelitis | 0 | D010019 | ClinicalTrials |
Related Entries
Side Effects from Label
Side Effects (PT)
Adverse Reactions
System Organ Classification (SOC)
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 81103-11-9 |
| ChEBI | 3732 |
| ChEMBL | CHEMBL1741 |
| DrugBank | DB01211 |
| DrugCentral | 668 |
| EPA CompTox | DTXSID3022829 |
| FDA SRS | H1250JIK0A |
| Human Metabolome Database | HMDB0015342 |
| Guide to Pharmacology | 10903 |
| KEGG | C06912 |
| PDB | CTY |
| PharmGKB | PA449028 |
| PubChem | 84029 |
| SureChEMBL | SCHEMBL38125 |
| ZINC | ZINC000085534098 |
CONTENTS