Structure

InChI Key ZBOQQGAVXCUYJM-UHFFFAOYSA-N
Smile COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O
InChI
InChI=1S/C15H25NO3.C4H6O4/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-3(6)1-2-4(7)8/h4-7,12,14,16-17H,8-11H2,1-3H3;1-2H2,(H,5,6)(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H56N2O10
Molecular Weight 652.83
AlogP 1.61
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 50.72
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 19.0

Pharmacology

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

Metabolites

visNetwork

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Heart Failure 4 D006333 ClinicalTrials
Pulmonary Disease, Chronic Obstructive 3 D029424 ClinicalTrials
Atrial Fibrillation 3 D001281 ClinicalTrials
Cardiomyopathy, Hypertrophic 2 D002312 ClinicalTrials
Aortic Valve Stenosis 2 D001024 ClinicalTrials
Mitral Valve Insufficiency 2 D008944 ClinicalTrials
Lecithin Cholesterol Acyltransferase Deficiency 1 D007863 ClinicalTrials

Related Entries

Parent
Mixture

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
13.15
Cardiac disorders
12.24
Nervous system disorders
9.35
Vascular disorders
9.22
Injury, poisoning and procedural complications
9.2
Investigations
7.24
Respiratory, thoracic and mediastinal disorders
6.2
Gastrointestinal disorders
6.18
Psychiatric disorders
5.51
Musculoskeletal and connective tissue disorders
3.89
Skin and subcutaneous tissue disorders
3.75
Metabolism and nutrition disorders
2.45

Cross References

Resources Reference
ChEBI 6905
ChEMBL CHEMBL2356097
EPA CompTox DTXSID9048726
FDA SRS TH25PD4CCB
PubChem 62937
SureChEMBL SCHEMBL40916