BISOPROLOL

Search structure
Synonyms:
Status: Approved (1992)
Entry Type: Small molecule
Molecule Category: Parent
ATC: C07AB07
UNII: Y41JS2NL6U

Structure
InChI Key VHYCDWMUTMEGQY-UHFFFAOYSA-N
Smile CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
InChI
InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H31NO4
Molecular Weight 325.45
AlogP 2.37
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 59.95
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 23.0

Experimental and Estimated Properties

Property Name Value Unit Method
log P (octanol-water) 1.87 - EXP
Henry's Law Constant 2.89E-15 atm-m3/mole EST
Atmospheric OH Rate Constant 1.68E-10 cm3/molecule-sec EST
Melting Point 100 deg C EXP
Water Solubility 2240 mg/L EST
Vapor Pressure 9.54E-09 mm Hg EST

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - 150-33000 250 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Cardiovascular Diseases 4 D002318 ClinicalTrials
Hypertension 3 D006973 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Familial Primary Pulmonary Hypertension 1 D065627 ClinicalTrials
Lecithin Cholesterol Acyltransferase Deficiency 1 D007863 ClinicalTrials
Coronary Disease 0 D003327 ClinicalTrials
Hemorrhage 0 D006470 ClinicalTrials

Related Entries

MCS

Cross References

Resources Reference
CAS NUMBER 66722-44-9
ChEBI 3127
ChEMBL CHEMBL645
DrugBank DB00612
DrugCentral 380
EPA CompTox DTXSID6022682
FDA SRS Y41JS2NL6U
Human Metabolome Database HMDB0014750
Guide to Pharmacology 7129
KEGG C06852
PharmGKB PA448641
PubChem 2405
SureChEMBL SCHEMBL20960
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