| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1997) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | A10BX02 |
| UNII: | 668Z8C33LU |
Structure
| InChI Key | FAEKWTJYAYMJKF-QHCPKHFHSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C27H36N2O4 |
| Molecular Weight | 452.6 |
| AlogP | 5.22 |
| Hydrogen Bond Acceptor | 4.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 10.0 |
| Polar Surface Area | 78.87 |
| Molecular species | ACID |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 33.0 |
Pharmacology
| Primary Target | |
|---|---|
| ATP-binding cassette, sub-family C (CFTR/MRP), member 8 |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 42 | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC22 family of organic cation and anion transporters
|
- | 9200 | - | - | 76 | |
|
Transporter
Electrochemical transporter
|
- | 9200 | - | - | 14 | |
|
Transporter
Primary active transporter
ATP-binding cassette
ABCB subfamily
|
- | 22000 | - | - | 35 | |
|
Transporter
Primary active transporter
ATP-binding cassette
ABCC subfamily
|
- | 106 | 50 | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Atherosclerosis | 3 | D050197 | ClinicalTrials |
| Hypercholesterolemia | 3 | D006937 | ClinicalTrials |
| Hypertension | 3 | D006973 | ClinicalTrials |
| Cystic Fibrosis | 3 | D003550 | ClinicalTrials |
| Coronary Disease | 3 | D003327 | ClinicalTrials |
| Mitochondrial Diseases | 1 | D028361 | ClinicalTrials |
| Prostatic Neoplasms, Castration-Resistant | 1 | D064129 | ClinicalTrials |
| Parkinson Disease | 1 | D010300 | ClinicalTrials |
| Gastrointestinal Stromal Tumors | 1 | D046152 | ClinicalTrials |
Related Entries
Scaffolds
Side Effects from Label
Side Effects (PT)
Adverse Reactions
System Organ Classification (SOC)
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 135062-02-1 |
| ChEBI | 8805 |
| ChEMBL | CHEMBL1272 |
| DrugBank | DB00912 |
| DrugCentral | 2366 |
| EPA CompTox | DTXSID3023552 |
| FDA SRS | 668Z8C33LU |
| Human Metabolome Database | HMDB0015048 |
| Guide to Pharmacology | 6841 |
| KEGG | C07670 |
| PDB | BJX |
| PharmGKB | PA451234 |
| PubChem | 65981 |
| SureChEMBL | SCHEMBL16137 |
| ZINC | ZINC000003798537 |
CONTENTS