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Amedalin

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
Amedalin
DrugBank Accession Number
DB09188
Background

Amedalin is a selective norepinephrine reuptake inhibitor developed in the 1970s. It has no significant effect on reuptake of serotonin and dopamine and no antihistamine or anticholinergic properties. This drug was never marketed.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 294.398
Monoisotopic: 294.173213336
Chemical Formula
C19H22N2O
Synonyms
  • 3-methyl-3-(3-(methylamino)propyl)-1-phenyl-2-indolinone
External IDs
  • UK-3540-1
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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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Delta amino acids and derivatives
Alternative Parents
Indoles and derivatives / Aralkylamines / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Lactams / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Delta amino acid or derivatives / Hydrocarbon derivative / Indole or derivatives
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
M49EDJ159O
CAS number
22136-26-1
InChI Key
HBGWAZBZXJBYQD-IBGZPJMESA-N
InChI
InChI=1S/C19H22N2O/c1-19(13-8-14-20-2)16-11-6-7-12-17(16)21(18(19)22)15-9-4-3-5-10-15/h3-7,9-12,20H,8,13-14H2,1-2H3/t19-/m0/s1
IUPAC Name
(3S)-3-methyl-3-[3-(methylamino)propyl]-1-phenyl-2,3-dihydro-1H-indol-2-one
SMILES
CNCCC[C@]1(C)C(=O)N(C2=CC=CC=C12)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
76961482
PubChem Substance
310265096
ChemSpider
34996047
ZINC
ZINC000002015642
Wikipedia
Amedalin

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
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0214 mg/mLALOGPS
logP2.88ALOGPS
logP3.47Chemaxon
logS-4.1ALOGPS
pKa (Strongest Basic)10.24Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area32.34 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity89.12 m3·mol-1Chemaxon
Polarizability33.9 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
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/MSsplash10-03dj-0090000000-4636ea135f578ddf6719
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-4b1c83715baa1ae76bf6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kk-3090000000-4081e6d97c722ffd3696
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-39d1786db5ffe2e3ef85
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-016u-1690000000-547e8239d7f75add4956
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00vi-3920000000-c3b667081a5d526d8c4b
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]-170.67181
predicted
DeepCCS 1.0 (2019)
[M+H]+173.02982
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.83281
predicted
DeepCCS 1.0 (2019)

Drug created at October 16, 2015 19:45 / Updated at June 12, 2020 16:52