Synonyms: | |
Status: | Approved (1992) |
Entry Type: | Small molecule |
Molecule Category: | Parent |
ATC: | C08CA01 |
UNII: | 1J444QC288 |
InChI Key | HTIQEAQVCYTUBX-UHFFFAOYSA-N |
---|---|
Smile | |
InChI |
|
Property Name | Value |
---|---|
Molecular Formula | C20H25ClN2O5 |
Molecular Weight | 408.88 |
AlogP | 2.27 |
Hydrogen Bond Acceptor | 7.0 |
Hydrogen Bond Donor | 2.0 |
Number of Rotational Bond | 8.0 |
Polar Surface Area | 99.88 |
Molecular species | BASE |
Aromatic Rings | 1.0 |
Heavy Atoms | 28.0 |
Property Name | Value | Unit | Method |
---|---|---|---|
log P (octanol-water) | 3 | - | EXP |
Henry's Law Constant | 2.91E-17 | atm-m3/mole | EST |
Atmospheric OH Rate Constant | 1.79E-10 | cm3/molecule-sec | EST |
Water Solubility | 75.3 | mg/L | EST |
Vapor Pressure | 1.19E-09 | mm Hg | EST |
Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
---|---|---|---|---|---|---|
Enzyme
Cytochrome P450
Cytochrome P450 family 3
Cytochrome P450 family 3A
Cytochrome P450 3A4
|
- | - | - | - | 42 | |
Ion channel
Voltage-gated ion channel
Potassium channels
Two-pore domain potassium channel
|
- | 400 | - | - | - | |
Ion channel
Voltage-gated ion channel
Voltage-gated calcium channel
|
- | 1200-4200 | - | 2 | - | |
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Adrenergic receptor
|
- | - | - | 2344 | - | |
Transporter
Electrochemical transporter
|
- | - | - | - | 61 | |
Transporter
Primary active transporter
ATP-binding cassette
ABCB subfamily
|
- | 16000 | - | - | 53 |
Mesh Heading | Maximum Phase | Mesh ID | Reference |
---|---|---|---|
Hypertension | 3 | D006973 | ClinicalTrials |
Diabetes Mellitus, Type 2 | 3 | D003924 | ClinicalTrials |
Heart Failure | 3 | D006333 | ClinicalTrials |
Depressive Disorder | 3 | D003866 | ClinicalTrials |
Heart Failure | 3 | D006333 | ClinicalTrials |
Essential Hypertension | 3 | D000075222 | ClinicalTrials |
Diabetes Mellitus | 3 | D003920 | ClinicalTrials |
Myocardial Infarction | 3 | D009203 | ClinicalTrials |
Atherosclerosis | 3 | D050197 | ClinicalTrials |
Myocardial Ischemia | 3 | D017202 | ClinicalTrials |
Hypercholesterolemia | 3 | D006937 | ClinicalTrials |
Coronary Disease | 3 | D003327 | ClinicalTrials |
Raynaud Disease | 2 | D011928 | ClinicalTrials |
Thalassemia | 2 | D013789 | ClinicalTrials |
Cardiomyopathy, Hypertrophic | 2 | D002312 | ClinicalTrials |
Dystonic Disorders | 2 | D020821 | ClinicalTrials |
beta-Thalassemia | 2 | D017086 | ClinicalTrials |
Liver Diseases | 2 | D008107 | ClinicalTrials |
Hyperaldosteronism | 2 | D006929 | ClinicalTrials |
Heart Diseases | 2 | D006331 | ClinicalTrials |
Aortic Aneurysm, Abdominal | 2 | D017544 | ClinicalTrials |
Breast Neoplasms | 1 | D001943 | ClinicalTrials |
Hyperlipidemias | 1 | D006949 | ClinicalTrials |
Pancreatitis | 1 | D010195 | ClinicalTrials |
Erectile Dysfunction | 1 | D007172 | ClinicalTrials |
Kidney Diseases | 1 | D007674 | ClinicalTrials |
HIV Infections | 1 | D015658 | ClinicalTrials |
Resources | Reference |
---|---|
CAS NUMBER | 88150-42-9 |
ChEBI | 2668 |
ChEMBL | CHEMBL1491 |
DrugBank | DB00381 |
DrugCentral | 183 |
EPA CompTox | DTXSID7022596 |
FDA SRS | 1J444QC288 |
Human Metabolome Database | HMDB0005018 |
Guide to Pharmacology | 6981 |
KEGG | C06825 |
PharmGKB | PA448388 |
PubChem | 2162 |
SureChEMBL | SCHEMBL26478 |