ACEBUTOLOL

Search structure
Synonyms:
Status: Approved (1984)
Entry Type: Small molecule
Molecule Category: Parent
ATC: C07AB04
UNII: 67P356D8GH

Structure
InChI Key GOEMGAFJFRBGGG-UHFFFAOYSA-N
Smile CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
InChI
InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H28N2O4
Molecular Weight 336.43
AlogP 2.37
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 87.66
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 24.0

Experimental and Estimated Properties

Property Name Value Unit Method
log P (octanol-water) 1.71 - EXP
Henry's Law Constant 3.01E-20 atm-m3/mole EST
Atmospheric OH Rate Constant 1.25E-10 cm3/molecule-sec EST
Melting Point 119-123 deg C EXP
Water Solubility 259 mg/L EST
Vapor Pressure 1.34E-12 mm Hg EST

Pharmacology

Primary Target
β1-adrenoceptor
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 Serotonin receptor
- - - 10000 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 41

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hemangioma 3 D006391 ClinicalTrials
Hypertension 2 D006973 ClinicalTrials
Heart Diseases 2 D006331 ClinicalTrials

Related Entries

MCS

Salt

Cross References

Resources Reference
CAS NUMBER 37517-30-9
ChEBI 2379
ChEMBL CHEMBL642
DrugBank DB01193
DrugCentral 40
EPA CompTox DTXSID2048539
FDA SRS 67P356D8GH
Human Metabolome Database HMDB0015324
Guide to Pharmacology 7107
KEGG C06803
PharmGKB PA448011
PubChem 1978
SureChEMBL SCHEMBL3772
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