Structure

InChI Key JWHAUXFOSRPERK-UHFFFAOYSA-N
Smile CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
InChI
InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H27NO3
Molecular Weight 341.45
AlogP 3.24
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 58.56
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Primary Target
β1-adrenoceptor

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Atrial Fibrillation 3 D001281 ClinicalTrials
Heart Failure 3 D006333 ClinicalTrials
Myocardial Infarction 3 D009203 ClinicalTrials
Death, Sudden, Cardiac 3 D016757 ClinicalTrials
Ventricular Fibrillation 3 D014693 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 54063-53-5
ChEBI 63619
ChEMBL CHEMBL631
DrugBank DB01182
DrugCentral 2291
EPA CompTox DTXSID9045184
FDA SRS 68IQX3T69U
Human Metabolome Database HMDB0015313
Guide to Pharmacology 2561
KEGG C07381
PharmGKB PA451131
PubChem 4932
SureChEMBL SCHEMBL16730120