LABETALOL

Search structure
Synonyms:
Status: Approved (1984)
Entry Type: Small molecule
Molecule Category: Parent
ATC: C07AG01
UNII: R5H8897N95

Structure
InChI Key SGUAFYQXFOLMHL-UHFFFAOYSA-N
Smile CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
InChI
InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24N2O3
Molecular Weight 328.41
AlogP 2.14
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 95.58
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

Primary Target
α1D-adrenoceptor
β1-adrenoceptor
β2-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 Adrenergic receptor
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Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hypertension 3 D006973 ClinicalTrials
Stroke 2 D020521 ClinicalTrials
Cocaine-Related Disorders 2 D019970 ClinicalTrials
Tobacco Use Disorder 2 D014029 ClinicalTrials
Pre-Eclampsia 2 D011225 ClinicalTrials
Cerebral Hemorrhage 2 D002543 ClinicalTrials
Sinusitis 2 D012852 ClinicalTrials
Pain 1 D010146 ClinicalTrials
Acute Coronary Syndrome 0 D054058 ClinicalTrials
Hypotension 0 D007022 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 36894-69-6
ChEBI 167638
ChEMBL CHEMBL429
DrugBank DB00598
DrugCentral 1531
EPA CompTox DTXSID2023191
FDA SRS R5H8897N95
Human Metabolome Database HMDB0014736
Guide to Pharmacology 7207
KEGG C07063
PharmGKB PA164743150
PubChem 3869
SureChEMBL SCHEMBL4582
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