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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:43 UTC
HMDB IDHMDB0014736
Secondary Accession Numbers
  • HMDB14736
Metabolite Identification
Common NameLabetalol
DescriptionLabetalol is only found in individuals that have used or taken this drug. It is a blocker of both alpha- and beta-adrenergic receptors that is used as an antihypertensive (PubChem). Labetalol HCl combines both selective, competitive, alpha-1-adrenergic blocking and nonselective, competitive, beta-adrenergic blocking activity in a single substance. In man, the ratios of alpha- to beta- blockade have been estimated to be approximately 1:3 and 1:7 following oral and intravenous (IV) administration, respectively. The principal physiologic action of labetalol is to competitively block adrenergic stimulation of β-receptors within the myocardium (β1-receptors) and within bronchial and vascular smooth muscle (β2-receptors), and α1-receptors within vascular smooth muscle. This causes a decrease in systemic arterial blood pressure and systemic vascular resistance without a substantial reduction in resting heart rate, cardiac output, or stroke volume, apparently because of its combined α- and β-adrenergic blocking activity.
Structure
Data?1582753215
Synonyms
ValueSource
3-Carboxamido-4-hydroxy-alpha-((1-methyl-3-phenylpropylamino)methyl)benzyl alcoholChEBI
5-(1-Hydroxy-2-(1-methyl-3-phenylpropylamino)ethyl)salicylamideChEBI
KabetalolChEBI
LabetalolumChEBI
3-Carboxamido-4-hydroxy-a-((1-methyl-3-phenylpropylamino)methyl)benzyl alcoholGenerator
3-Carboxamido-4-hydroxy-α-((1-methyl-3-phenylpropylamino)methyl)benzyl alcoholGenerator
LabetololHMDB
Labetalol hydrochlorideMeSH, HMDB
NormodyneMeSH, HMDB
Schering brand OF labetalol hydrochlorideMeSH, HMDB
Sigma brand OF labetalol hydrochlorideMeSH, HMDB
DilevalolMeSH, HMDB
faro Brand OF labetalol hydrochlorideMeSH, HMDB
Kern brand OF labetalol hydrochlorideMeSH, HMDB
R,R LabetalolMeSH, HMDB
TrandateMeSH, HMDB
AlbetolMeSH, HMDB
Alphapharm brand OF labetalol hydrochlorideMeSH, HMDB
apo-LabetalolMeSH, HMDB
Celltech brand OF labetalol hydrochlorideMeSH, HMDB
glaxo Wellcome brand OF labetalol hydrochlorideMeSH, HMDB
Leiras brand OF labetalol hydrochlorideMeSH, HMDB
PresololMeSH, HMDB
R,R-LabetalolMeSH, HMDB
Shire brand OF labetalol hydrochlorideMeSH, HMDB
apo LabetalolMeSH, HMDB
ApoLabetalolMeSH, HMDB
Apotex brand OF labetalol hydrochlorideMeSH, HMDB
GlaxoSmithKline brand OF labetalol hydrochlorideMeSH, HMDB
Hydrochloride, labetalolMeSH, HMDB
Labetalol, (R,R)-isomerMeSH, HMDB
Chemical FormulaC19H24N2O3
Average Molecular Weight328.4055
Monoisotopic Molecular Weight328.178692644
IUPAC Name2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide
Traditional Namelabetalol
CAS Registry Number36894-69-6
SMILES
CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
InChI Identifier
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)
InChI KeySGUAFYQXFOLMHL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentSalicylamides
Alternative Parents
Substituents
  • Salicylamide
  • Benzamide
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Vinylogous acid
  • Amino acid or derivatives
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Carboxamide group
  • Primary carboxylic acid amide
  • Secondary amine
  • Carboxylic acid derivative
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Aromatic alcohol
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point195 - 196 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0058 g/LNot Available
LogP2.7Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+CBM178.130932474
[M+H]+Not Available177.586http://allccs.zhulab.cn/database/detail?ID=AllCCS00000835
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0058 g/LALOGPS
logP1.73ALOGPS
logP1.89ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)8.05ChemAxon
pKa (Strongest Basic)9.8ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area95.58 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity94.72 m³·mol⁻¹ChemAxon
Polarizability36.83 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+180.88431661259
DarkChem[M-H]-179.40831661259
DeepCCS[M+H]+181.25530932474
DeepCCS[M-H]-178.87930932474
DeepCCS[M-2H]-212.84530932474
DeepCCS[M+Na]+188.72630932474
AllCCS[M+H]+182.332859911
AllCCS[M+H-H2O]+179.232859911
AllCCS[M+NH4]+185.232859911
AllCCS[M+Na]+186.032859911
AllCCS[M-H]-181.132859911
AllCCS[M+Na-2H]-181.432859911
AllCCS[M+HCOO]-181.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LabetalolCC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C13969.3Standard polar33892256
LabetalolCC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C12776.0Standard non polar33892256
LabetalolCC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C13037.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Labetalol,1TMS,isomer #1CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C)C1=CC=C(O)C(C(N)=O)=C12889.4Semi standard non polar33892256
Labetalol,1TMS,isomer #2CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O[Si](C)(C)C)C(C(N)=O)=C12985.1Semi standard non polar33892256
Labetalol,1TMS,isomer #3CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O)C(C(=O)N[Si](C)(C)C)=C13003.6Semi standard non polar33892256
Labetalol,1TMS,isomer #4CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O)C(C(N)=O)=C1)[Si](C)(C)C3013.1Semi standard non polar33892256
Labetalol,2TMS,isomer #1CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(C(N)=O)=C12907.2Semi standard non polar33892256
Labetalol,2TMS,isomer #2CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C)C1=CC=C(O)C(C(=O)N[Si](C)(C)C)=C12886.0Semi standard non polar33892256
Labetalol,2TMS,isomer #3CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(C(N)=O)=C1)[Si](C)(C)C3001.4Semi standard non polar33892256
Labetalol,2TMS,isomer #4CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O[Si](C)(C)C)C(C(=O)N[Si](C)(C)C)=C13017.1Semi standard non polar33892256
Labetalol,2TMS,isomer #5CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(C(N)=O)=C1)[Si](C)(C)C3041.2Semi standard non polar33892256
Labetalol,2TMS,isomer #6CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O)C(C(=O)N[Si](C)(C)C)=C1)[Si](C)(C)C3032.1Semi standard non polar33892256
Labetalol,2TMS,isomer #7CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C12987.0Semi standard non polar33892256
Labetalol,3TMS,isomer #1CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(C(=O)N[Si](C)(C)C)=C12908.6Semi standard non polar33892256
Labetalol,3TMS,isomer #1CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(C(=O)N[Si](C)(C)C)=C12818.6Standard non polar33892256
Labetalol,3TMS,isomer #1CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(C(=O)N[Si](C)(C)C)=C13306.6Standard polar33892256
Labetalol,3TMS,isomer #2CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(C(N)=O)=C1)[Si](C)(C)C3060.9Semi standard non polar33892256
Labetalol,3TMS,isomer #2CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(C(N)=O)=C1)[Si](C)(C)C2794.8Standard non polar33892256
Labetalol,3TMS,isomer #2CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(C(N)=O)=C1)[Si](C)(C)C3565.2Standard polar33892256
Labetalol,3TMS,isomer #3CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(C(=O)N[Si](C)(C)C)=C1)[Si](C)(C)C3013.5Semi standard non polar33892256
Labetalol,3TMS,isomer #3CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(C(=O)N[Si](C)(C)C)=C1)[Si](C)(C)C2893.9Standard non polar33892256
Labetalol,3TMS,isomer #3CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(C(=O)N[Si](C)(C)C)=C1)[Si](C)(C)C3434.7Standard polar33892256
Labetalol,3TMS,isomer #4CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C)C1=CC=C(O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C12879.7Semi standard non polar33892256
Labetalol,3TMS,isomer #4CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C)C1=CC=C(O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C12830.3Standard non polar33892256
Labetalol,3TMS,isomer #4CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C)C1=CC=C(O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C13376.6Standard polar33892256
Labetalol,3TMS,isomer #5CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(C(=O)N[Si](C)(C)C)=C1)[Si](C)(C)C3085.9Semi standard non polar33892256
Labetalol,3TMS,isomer #5CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(C(=O)N[Si](C)(C)C)=C1)[Si](C)(C)C2909.5Standard non polar33892256
Labetalol,3TMS,isomer #5CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(C(=O)N[Si](C)(C)C)=C1)[Si](C)(C)C3478.4Standard polar33892256
Labetalol,3TMS,isomer #6CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O[Si](C)(C)C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C13025.9Semi standard non polar33892256
Labetalol,3TMS,isomer #6CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O[Si](C)(C)C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C12842.7Standard non polar33892256
Labetalol,3TMS,isomer #6CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O[Si](C)(C)C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C13431.8Standard polar33892256
Labetalol,3TMS,isomer #7CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C3081.1Semi standard non polar33892256
Labetalol,3TMS,isomer #7CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2972.9Standard non polar33892256
Labetalol,3TMS,isomer #7CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C3526.6Standard polar33892256
Labetalol,4TMS,isomer #1CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(C(=O)N[Si](C)(C)C)=C1)[Si](C)(C)C3074.4Semi standard non polar33892256
Labetalol,4TMS,isomer #1CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(C(=O)N[Si](C)(C)C)=C1)[Si](C)(C)C2868.1Standard non polar33892256
Labetalol,4TMS,isomer #1CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(C(=O)N[Si](C)(C)C)=C1)[Si](C)(C)C3251.1Standard polar33892256
Labetalol,4TMS,isomer #2CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C12918.6Semi standard non polar33892256
Labetalol,4TMS,isomer #2CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C12771.8Standard non polar33892256
Labetalol,4TMS,isomer #2CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C13192.4Standard polar33892256
Labetalol,4TMS,isomer #3CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C3071.6Semi standard non polar33892256
Labetalol,4TMS,isomer #3CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2896.6Standard non polar33892256
Labetalol,4TMS,isomer #3CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C3312.0Standard polar33892256
Labetalol,4TMS,isomer #4CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C3121.0Semi standard non polar33892256
Labetalol,4TMS,isomer #4CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2906.5Standard non polar33892256
Labetalol,4TMS,isomer #4CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C3373.2Standard polar33892256
Labetalol,5TMS,isomer #1CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C3118.3Semi standard non polar33892256
Labetalol,5TMS,isomer #1CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2818.6Standard non polar33892256
Labetalol,5TMS,isomer #1CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C3155.4Standard polar33892256
Labetalol,1TBDMS,isomer #1CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(C(N)=O)=C13150.1Semi standard non polar33892256
Labetalol,1TBDMS,isomer #2CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(N)=O)=C13253.1Semi standard non polar33892256
Labetalol,1TBDMS,isomer #3CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C13239.4Semi standard non polar33892256
Labetalol,1TBDMS,isomer #4CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O)C(C(N)=O)=C1)[Si](C)(C)C(C)(C)C3255.2Semi standard non polar33892256
Labetalol,2TBDMS,isomer #1CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(N)=O)=C13388.6Semi standard non polar33892256
Labetalol,2TBDMS,isomer #2CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C13331.8Semi standard non polar33892256
Labetalol,2TBDMS,isomer #3CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(C(N)=O)=C1)[Si](C)(C)C(C)(C)C3483.3Semi standard non polar33892256
Labetalol,2TBDMS,isomer #4CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N[Si](C)(C)C(C)(C)C)=C13467.1Semi standard non polar33892256
Labetalol,2TBDMS,isomer #5CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(N)=O)=C1)[Si](C)(C)C(C)(C)C3533.0Semi standard non polar33892256
Labetalol,2TBDMS,isomer #6CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3499.6Semi standard non polar33892256
Labetalol,2TBDMS,isomer #7CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13475.8Semi standard non polar33892256
Labetalol,3TBDMS,isomer #1CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N[Si](C)(C)C(C)(C)C)=C13533.2Semi standard non polar33892256
Labetalol,3TBDMS,isomer #1CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N[Si](C)(C)C(C)(C)C)=C13396.8Standard non polar33892256
Labetalol,3TBDMS,isomer #1CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N[Si](C)(C)C(C)(C)C)=C13563.2Standard polar33892256
Labetalol,3TBDMS,isomer #2CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(N)=O)=C1)[Si](C)(C)C(C)(C)C3747.3Semi standard non polar33892256
Labetalol,3TBDMS,isomer #2CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(N)=O)=C1)[Si](C)(C)C(C)(C)C3364.3Standard non polar33892256
Labetalol,3TBDMS,isomer #2CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(N)=O)=C1)[Si](C)(C)C(C)(C)C3770.0Standard polar33892256
Labetalol,3TBDMS,isomer #3CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3673.6Semi standard non polar33892256
Labetalol,3TBDMS,isomer #3CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3450.5Standard non polar33892256
Labetalol,3TBDMS,isomer #3CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3668.6Standard polar33892256
Labetalol,3TBDMS,isomer #4CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13538.1Semi standard non polar33892256
Labetalol,3TBDMS,isomer #4CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13400.8Standard non polar33892256
Labetalol,3TBDMS,isomer #4CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13574.0Standard polar33892256
Labetalol,3TBDMS,isomer #5CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3737.1Semi standard non polar33892256
Labetalol,3TBDMS,isomer #5CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3457.9Standard non polar33892256
Labetalol,3TBDMS,isomer #5CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3720.2Standard polar33892256
Labetalol,3TBDMS,isomer #6CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13692.0Semi standard non polar33892256
Labetalol,3TBDMS,isomer #6CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13398.1Standard non polar33892256
Labetalol,3TBDMS,isomer #6CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13639.1Standard polar33892256
Labetalol,3TBDMS,isomer #7CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3759.8Semi standard non polar33892256
Labetalol,3TBDMS,isomer #7CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3494.7Standard non polar33892256
Labetalol,3TBDMS,isomer #7CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3698.0Standard polar33892256
Labetalol,4TBDMS,isomer #1CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3875.5Semi standard non polar33892256
Labetalol,4TBDMS,isomer #1CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3586.5Standard non polar33892256
Labetalol,4TBDMS,isomer #1CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3562.1Standard polar33892256
Labetalol,4TBDMS,isomer #2CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13715.5Semi standard non polar33892256
Labetalol,4TBDMS,isomer #2CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13507.5Standard non polar33892256
Labetalol,4TBDMS,isomer #2CC(CCC1=CC=CC=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13473.9Standard polar33892256
Labetalol,4TBDMS,isomer #3CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3903.1Semi standard non polar33892256
Labetalol,4TBDMS,isomer #3CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3608.6Standard non polar33892256
Labetalol,4TBDMS,isomer #3CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3573.5Standard polar33892256
Labetalol,4TBDMS,isomer #4CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3970.9Semi standard non polar33892256
Labetalol,4TBDMS,isomer #4CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3583.2Standard non polar33892256
Labetalol,4TBDMS,isomer #4CC(CCC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3634.1Standard polar33892256
Labetalol,5TBDMS,isomer #1CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C4082.9Semi standard non polar33892256
Labetalol,5TBDMS,isomer #1CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3691.5Standard non polar33892256
Labetalol,5TBDMS,isomer #1CC(CCC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3513.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0900-4912000000-56ddcdc04cc33ad89c092017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (2 TMS) - 70eV, Positivesplash10-000i-1291200000-6bd93665242775341b9d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Labetalol GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03dl-7900000000-e18d52bcb93357c4a7e22014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol LC-ESI-QFT , negative-QTOFsplash10-004i-0319000000-cd3fa186952809ae35582017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol , positive-QTOFsplash10-03di-0519000000-0a8da4acfa8cd259fb3f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol LC-ESI-QFT , positive-QTOFsplash10-03dl-4928000000-117458013dbd49aaf54b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol 75V, Negative-QTOFsplash10-0a4i-0900000000-bd880bfd83e906f674f12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol 60V, Negative-QTOFsplash10-057i-0900000000-9dfcf51d6d6bbc8f13e72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol 60V, Positive-QTOFsplash10-057i-0900000000-eb5144cd332b187950a62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol 90V, Negative-QTOFsplash10-0a4i-0900000000-70746a27dbc516d679462021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol 45V, Negative-QTOFsplash10-004i-0921000000-8ca655828722a81786082021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol 30V, Negative-QTOFsplash10-0a4i-0219000000-3a02365ebd8b553e90bb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol 90V, Positive-QTOFsplash10-0006-9300000000-1a3b2ebff9908860641c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol 60V, Positive-QTOFsplash10-01ox-8900000000-720f8a1c6b6ad22739e62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol 75V, Positive-QTOFsplash10-0006-9500000000-7b17774565a6f0de393b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol 15V, Negative-QTOFsplash10-004i-0009000000-0d432bc733534680edd32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol 35V, Positive-QTOFsplash10-03dl-4928000000-f5f11a6e62e7bf4b5a292021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol 35V, Negative-QTOFsplash10-004i-0319000000-5aeb09d7900bd1c830482021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol 15V, Positive-QTOFsplash10-03fr-0009000000-0489257f83b40ff2f0f22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol 50V, Positive-QTOFsplash10-03di-0900000000-a6941f1faebe033be9342021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol 30V, Positive-QTOFsplash10-03dl-2954000000-836b54645c75720064292021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Labetalol 45V, Positive-QTOFsplash10-03dl-5900000000-473a42285f870b76e2392021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Labetalol 10V, Positive-QTOFsplash10-03fr-0119000000-6781a14791c4905bb7e72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Labetalol 20V, Positive-QTOFsplash10-03dl-1976000000-b876781f8c7652506d0f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Labetalol 40V, Positive-QTOFsplash10-000x-7900000000-c0f1be1138aa87f4801d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Labetalol 10V, Negative-QTOFsplash10-004i-0219000000-41a2556d51bec476196c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Labetalol 20V, Negative-QTOFsplash10-056s-1937000000-4890a50d091b188ff95f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Labetalol 40V, Negative-QTOFsplash10-0006-5900000000-3a6780e7e0e66cea31052016-08-03Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00598 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00598 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00598
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3734
KEGG Compound IDC07063
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLabetalol
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID6343
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Beta-adrenergic receptors mediate the catecholamine- induced activation of adenylate cyclase through the action of G proteins. This receptor binds epinephrine and norepinephrine with approximately equal affinity
Gene Name:
ADRB1
Uniprot ID:
P08588
Molecular weight:
51322.1
References
  1. Riva E, Mennini T, Latini R: The alpha- and beta-adrenoceptor blocking activities of labetalol and its RR-SR (50:50) stereoisomers. Br J Pharmacol. 1991 Dec;104(4):823-8. [PubMed:1687367 ]
  2. Monopoli A, Bamonte F, Forlani A, Ongini E, Parravicini L: Effects of the R, R-isomer of labetalol, SCH 19927, in isolated tissues and in spontaneously hypertensive rats during a repeated treatment. Arch Int Pharmacodyn Ther. 1984 Dec;272(2):256-63. [PubMed:6151824 ]
  3. Sassard J, Zech PY, Pozet N, Cuisinaud G, Vincent M: [Comparative effects of an alpha 1 and beta 1-2 blocker (labetalol) and a beta-1 blocker (atenolol) in the hypertensive patient]. J Pharmacol. 1983;14 Suppl 2:121-9. [PubMed:6355664 ]
  4. Nakagawa Y, Takeda K, Sakurai H, Mitomi A, Imai S: [Antihypertensive effects of labetalol in three types of hypertensive models of rats (author's transl)]. Nihon Yakurigaku Zasshi. 1981 Apr;77(4):435-45. [PubMed:7286847 ]
  5. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
  6. Pujos E, Cren-Olive C, Paisse O, Flament-Waton MM, Grenier-Loustalot MF: Comparison of the analysis of beta-blockers by different techniques. J Chromatogr B Analyt Technol Biomed Life Sci. 2009 Dec 1;877(31):4007-14. doi: 10.1016/j.jchromb.2009.10.014. Epub 2009 Oct 17. [PubMed:19879818 ]
  7. Rosendorff C: Beta-blocking agents with vasodilator activity. J Hypertens Suppl. 1993 Jun;11(4):S37-40. [PubMed:8104240 ]
  8. van Zwieten PA: An overview of the pharmacodynamic properties and therapeutic potential of combined alpha- and beta-adrenoceptor antagonists. Drugs. 1993 Apr;45(4):509-17. [PubMed:7684671 ]
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Beta-adrenergic receptors mediate the catecholamine- induced activation of adenylate cyclase through the action of G proteins. The beta-2-adrenergic receptor binds epinephrine with an approximately 30-fold greater affinity than it does norepinephrine
Gene Name:
ADRB2
Uniprot ID:
P07550
Molecular weight:
46458.3
References
  1. Doggrell SA: The effects of labetalol and dilevalol on isolated cardiovascular preparations of the guinea-pig and rat. J Pharm Pharmacol. 1992 Dec;44(12):1001-6. [PubMed:1361547 ]
  2. Doggrell SA: Relaxant and beta 2-adrenoceptor blocking activities of labetalol, dilevalol, amosulalol and KF-4317 on the rat isolated aorta. J Pharm Pharmacol. 1988 Nov;40(11):812-5. [PubMed:2907566 ]
  3. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
  4. Sassard J, Zech PY, Pozet N, Cuisinaud G, Vincent M: [Comparative effects of an alpha 1 and beta 1-2 blocker (labetalol) and a beta-1 blocker (atenolol) in the hypertensive patient]. J Pharmacol. 1983;14 Suppl 2:121-9. [PubMed:6355664 ]
  5. Pujos E, Cren-Olive C, Paisse O, Flament-Waton MM, Grenier-Loustalot MF: Comparison of the analysis of beta-blockers by different techniques. J Chromatogr B Analyt Technol Biomed Life Sci. 2009 Dec 1;877(31):4007-14. doi: 10.1016/j.jchromb.2009.10.014. Epub 2009 Oct 17. [PubMed:19879818 ]
  6. Rosendorff C: Beta-blocking agents with vasodilator activity. J Hypertens Suppl. 1993 Jun;11(4):S37-40. [PubMed:8104240 ]
  7. van Zwieten PA: An overview of the pharmacodynamic properties and therapeutic potential of combined alpha- and beta-adrenoceptor antagonists. Drugs. 1993 Apr;45(4):509-17. [PubMed:7684671 ]
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
This alpha-adrenergic receptor mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system. Its effect is mediated by G(q) and G(11) proteins
Gene Name:
ADRA1A
Uniprot ID:
P35348
Molecular weight:
51486.0
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Sassard J, Zech PY, Pozet N, Cuisinaud G, Vincent M: [Comparative effects of an alpha 1 and beta 1-2 blocker (labetalol) and a beta-1 blocker (atenolol) in the hypertensive patient]. J Pharmacol. 1983;14 Suppl 2:121-9. [PubMed:6355664 ]
  4. Pedersen ME, Cockcroft JR: The vasodilatory beta-blockers. Curr Hypertens Rep. 2007 Aug;9(4):269-77. [PubMed:17686376 ]
  5. Shiraishi K, Moriya M, Miyake N, Takayanagi I: Alpha 1-adrenoceptor blocking activities of bevantolol hydrochloride(NC-1400) and labetalol in rat isolated thoracic aorta--do they distinguish between subtypes? Gen Pharmacol. 1992 Sep;23(5):843-5. [PubMed:1358746 ]
  6. Rosendorff C: Beta-blocking agents with vasodilator activity. J Hypertens Suppl. 1993 Jun;11(4):S37-40. [PubMed:8104240 ]
  7. van Zwieten PA: An overview of the pharmacodynamic properties and therapeutic potential of combined alpha- and beta-adrenoceptor antagonists. Drugs. 1993 Apr;45(4):509-17. [PubMed:7684671 ]
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
This alpha-adrenergic receptor mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system
Gene Name:
ADRA1B
Uniprot ID:
P35368
Molecular weight:
56835.4
References
  1. Bernstein JS, Ebert TJ, Stowe DF, Schmeling WT, Nelson MA, Woods MP: Partial attenuation of hemodynamic responses to rapid sequence induction and intubation with labetalol. J Clin Anesth. 1989;1(6):444-51. [PubMed:2696507 ]
  2. Nakamura T, Maruyama K, Ohnuki T, Hattori K, Watanabe K, Nagatomo T: Tamsulosin: assessment of affinityof (3)H-P razosin binding to two alpha-1- adrenoceptor subtypes in the canine aorta. Pharmacology. 1999 Nov;59(5):234-8. [PubMed:10529655 ]
  3. Sassard J, Zech PY, Pozet N, Cuisinaud G, Vincent M: [Comparative effects of an alpha 1 and beta 1-2 blocker (labetalol) and a beta-1 blocker (atenolol) in the hypertensive patient]. J Pharmacol. 1983;14 Suppl 2:121-9. [PubMed:6355664 ]
  4. Pedersen ME, Cockcroft JR: The vasodilatory beta-blockers. Curr Hypertens Rep. 2007 Aug;9(4):269-77. [PubMed:17686376 ]
  5. Shiraishi K, Moriya M, Miyake N, Takayanagi I: Alpha 1-adrenoceptor blocking activities of bevantolol hydrochloride(NC-1400) and labetalol in rat isolated thoracic aorta--do they distinguish between subtypes? Gen Pharmacol. 1992 Sep;23(5):843-5. [PubMed:1358746 ]
  6. Rosendorff C: Beta-blocking agents with vasodilator activity. J Hypertens Suppl. 1993 Jun;11(4):S37-40. [PubMed:8104240 ]
  7. van Zwieten PA: An overview of the pharmacodynamic properties and therapeutic potential of combined alpha- and beta-adrenoceptor antagonists. Drugs. 1993 Apr;45(4):509-17. [PubMed:7684671 ]