Structure

InChI Key XWIHRGFIPXWGEF-UHFFFAOYSA-N
Smile CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl
InChI
InChI=1S/C21H27NO3.ClH/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;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H28ClNO3
Molecular Weight 377.91
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

Action Mechanism of Action Reference
ANTAGONIST Beta-1 adrenergic receptor antagonist DailyMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Heart Failure 3 D006333 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Cardiac disorders
16.46
General disorders and administration site conditions
13.8
Nervous system disorders
11.79
Injury, poisoning and procedural complications
8.47
Investigations
6.0
Vascular disorders
5.74
Psychiatric disorders
5.61
Respiratory, thoracic and mediastinal disorders
5.5
Gastrointestinal disorders
4.84
Musculoskeletal and connective tissue disorders
3.84
Surgical and medical procedures
2.86
Skin and subcutaneous tissue disorders
2.09
Product issues
2.07

Cross References

Resources Reference
ChEBI 8466
ChEMBL CHEMBL1201063
FDA SRS 33XCH0HOCD
Guide to Pharmacology 2561
KEGG C07381
PubChem 36708
SureChEMBL SCHEMBL41412
ZINC ZINC01530760