Molecular Identity
Labetalol
2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
PubChem CID: 3869
Labetalol is a diastereoisomeric mixture of approximately equal amounts of all four possible stereoisomers ((R,S)-labetolol, (S,R)-labetolol, (S,S)-labetalol and (R,R)-labetalol). It is an adrenergic antagonist used to treat high blood pressure. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an alpha-adrenergic antagonist and a sympatholytic agent. It contains a (S,S)-labetalol, a (R,S)-labetolol, a (S,R)-labetolol and a (R,R)-labetalol.
2D Structure
Properties
C19H24N2O3
Molecular Formula
328.40
Molecular Weight
g/mol
328.1787
Exact Mass
Da
3.1
XLogP
Drug-like (Lipinski: < 5)
95.6
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
4
H-Bond Acceptors
385
Complexity
SMILES
Canonical SMILES
SMILES: CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)OIsomeric SMILES
SMILES: CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)OSynonyms(20)
labetalol36894-69-6LabetololIbidomideAlbetolLabetalolum2-Hydroxy-5-(1-hydroxy-2-((4-phenylbutan-2-yl)amino)ethyl)benzamideAH 51585-(1-Hydroxy-2-(1-methyl-3-phenylpropylamino)ethyl)salicylamide2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide3-Carboxamido-4-hydroxy-alpha-((1-methyl-3-phenylpropylamino)methyl)benzyl alcoholAH-5158A FREE BASECHEBI:6343SCH-15719W FREE BASE2-Hydroxy-5-(1-hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)benzamide
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Labetalol
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