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Compound InformationSONAR Target prediction
Name:

(±)-Epinephrine hydrochloride

Unique Identifier:LOPAC 00895
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C9ClH14NO3
Molecular Weight:205.554 g/mol
X log p:6.314  (online calculus)
Lipinksi Failures1
TPSA0
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:3
Canonical Smiles:Cl.CNCC(O)c1ccc(O)c(O)c1
Class:Adrenoceptor
Action:Agonist
Generic_name:Epinephrine
Chemical_iupac_name:4-(1-hydroxy-2-methylamino-ethyl)benzene-1,2-diol
Drug_type:Approved Drug
Pharmgkb_id:PA449470
Drugbank_id:APRD00450
Melting_point:211.5 oC
H2o_solubility:180 mg/L
Logp:0.256
Isoelectric_point:8.59
Cas_registry_number:51-43-4
Drug_category:Vasoconstrictor Agents; Mydriatics; Bronchodilator Agents; Sympathomimetic;
ATC:A01AD01; ATC:B02BC09; ATC:C01CA03; ATC:C01CA24; ATC:R01AA14; ATC:R03AA01;
ATC:S01EA01
Indication:For the treatment of anaphylactic reactions
Pharmacology:Epinephrine is indicated for intravenous injection in treatment of acute
hypersensitivity, treatment of acute asthmatic attacks to relieve bronchospasm, and
treatment and prophylaxis of cardiac arrest and attacks of transitory
atrioventricular heart block with syncopal seizures (Stokes-Adams Syndrome). The
actions of epinephrine resemble the effects of stimulation of adrenergic nerves. To
a variable degree it acts on both alpha and beta receptor sites of sympathetic
effector cells. Its most prominent actions are on the beta receptors of the heart,
vascular and other smooth muscle. When given by rapid intravenous injection, it
produces a rapid rise in blood pressure, mainly systolic, by (1) direct stimulation
of cardiac muscle which increases the strength of ventricular contraction, (2)
increasing the heart rate and (3) constriction of the arterioles in the skin, mucosa
and splanchnic areas of the circulation. When given by slow intravenous injection,
epinephrine usually produces only a moderate rise in systolic and a fall in
diastolic pressure. Although some increase in pulse pressure occurs, there is
usually no great elevation in mean blood pressure. Accordingly, the compensatory
reflex mechanisms that come into play with a pronounced increase in blood pressure
do not antagonize the direct cardiac actions of epinephrine as much as with
catecholamines that have a predominant action on alpha receptors.
Mechanism_of_action:Epinephrine works via the stimulation of alpha and beta-1 adrenergic receptors, and
a moderate activity at beta-2 adrenergic receptors.
Organisms_affected:Humans and other mammals

Found: 24 nonactive as graph: single | with analogs [1] << Back 21 22 23 24 Next >> [24]
Species: 4932
Condition: TEP1
Replicates: 2
Raw OD Value: r im 0.6156±0.0550836
Normalized OD Score: sc h 1.0139±0.031023
Z-Score: 0.4559±1.15042
p-Value: 0.462498
Z-Factor: -8.513
Fitness Defect: 0.7711
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Lopac
Plate Number and Position:7|E3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:0.00 Celcius
Date:2005-05-17 YYYY-MM-DD
Plate CH Control (+):0.04404999999999999±0.00509
Plate DMSO Control (-):0.575175±0.02712
Plate Z-Factor:0.8882
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DBLink | Rows returned: 172 3 Next >> 
838 4-(1-hydroxy-2-methylamino-ethyl)benzene-1,2-diol
5816 4-[(1R)-1-hydroxy-2-methylamino-ethyl]benzene-1,2-diol
5924 4-(1-hydroxy-2-methylamino-ethyl)benzene-1,2-diol hydrochloride
9489 [2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]-methyl-azanium chloride
11139 4-(2-dimethylamino-1-hydroxy-ethyl)benzene-1,2-diol
247704 4-[(1S)-1-hydroxy-2-methylamino-ethyl]benzene-1,2-diol

internal high similarity DBLink | Rows returned: 5
SPE01500483 0.9091
LOPAC 00121 0.9123
LOPAC 00984 0.9123
SPE01500357 0.9167
LOPAC 00144 0.9231

nonactive | Cluster 1040 | Additional Members: 10 | Rows returned: 92 Next >> 
SPE01500274 0.314285714285714
LOPAC 00114 0.314285714285714
LOPAC 00984 0
LOPAC 00121 0
LOPAC 00115 0
Prest1146 0

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