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Adrenalone

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Adrenalone
DrugBank Accession Number
DB13394
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 181.191
Monoisotopic: 181.073893218
Chemical Formula
C9H11NO3
Synonyms
  • 1-(3,4-DIHYDROXYPHENYL)-2-(METHYLAMINO)ETHANONE
  • 3',4'-dihydroxy-2-(methylamino)acetophenone
  • 4-Methylaminoacetocatechol
  • Adrenalona
  • Adrenalone
  • Adrenone
  • ETHANONE, 1-(3,4-DIHYDROXYPHENYL)-2-(METHYLAMINO)-
External IDs
  • NSC-243611
  • U 2134
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
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ChloroprocaineThe risk or severity of adverse effects can be increased when Adrenalone is combined with Chloroprocaine.
LevothyroxineLevothyroxine may increase the vasoconstricting activities of Adrenalone.
LidocaineThe risk or severity of hypertension can be increased when Adrenalone is combined with Lidocaine.
LiothyronineLiothyronine may increase the vasoconstricting activities of Adrenalone.
LiotrixLiotrix may increase the vasoconstricting activities of Adrenalone.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Adrenalone hydrochlorideNN82YWE2IC62-13-5CSRRBDMYOUQTCO-UHFFFAOYSA-N

Categories

ATC Codes
A01AD06 — AdrenaloneB02BC05 — Adrenalone
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Alkyl-phenylketones
Alternative Parents
Catechols / Benzoyl derivatives / Aryl alkyl ketones / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Alpha-amino ketones / Dialkylamines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Alkyl-phenylketone / Alpha-aminoketone / Amine / Aromatic homomonocyclic compound / Aryl alkyl ketone / Benzenoid / Benzoyl / Catechol
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
EGU41QL329
CAS number
99-45-6
InChI Key
PZMVOUYYNKPMSI-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3
IUPAC Name
1-(3,4-dihydroxyphenyl)-2-(methylamino)ethan-1-one
SMILES
CNCC(=O)C1=CC(O)=C(O)C=C1

References

General References
Not Available
ChemSpider
7158
BindingDB
94970
RxNav
17073
ChEBI
134821
ChEMBL
CHEMBL2103996
ZINC
ZINC000034781660
Wikipedia
Adrenalone

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility8.68 mg/mLALOGPS
logP-0.55ALOGPS
logP-0.18Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)7.5Chemaxon
pKa (Strongest Basic)8.24Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area69.56 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity48.56 m3·mol-1Chemaxon
Polarizability18.32 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-008i-1900000000-fbf0b5d6eb3ae1bacebb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-20221527e0daca6696c1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-3900000000-28270ce6c0547a665367
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0080-0900000000-4bc32829b18dfbf920aa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-8900000000-32d1cd6a0b082e69ac52
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00du-7900000000-42329acef725fee83196
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-146.5445199
predicted
DarkChem Lite v0.1.0
[M-H]-136.97942
predicted
DeepCCS 1.0 (2019)
[M+H]+147.7123199
predicted
DarkChem Lite v0.1.0
[M+H]+139.90488
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.9654199
predicted
DarkChem Lite v0.1.0
[M+Na]+149.04987
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:41 / Updated at November 07, 2024 23:54