NAV

Dichloroisoproterenol

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

Identification

Generic Name
Dichloroisoproterenol
DrugBank Accession Number
DB12803
Background

Dichloroisoproterenol has been used in trials studying the treatment and basic science of Insulin Resistance and Polycystic Ovary Syndrome.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 248.15
Monoisotopic: 247.0530695
Chemical Formula
C11H15Cl2NO
Synonyms
  • DCI
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
MazindolThe risk or severity of adverse effects can be increased when Mazindol is combined with Dichloroisoproterenol.
VasopressinVasopressin may increase the hypertensive activities of Dichloroisoproterenol.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Halobenzenes
Direct Parent
Dichlorobenzenes
Alternative Parents
Aralkylamines / Aryl chlorides / Secondary alcohols / 1,2-aminoalcohols / Dialkylamines / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives / Aromatic alcohols
Substituents
1,2-aminoalcohol / 1,2-dichlorobenzene / Alcohol / Amine / Aralkylamine / Aromatic alcohol / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
U7NOE2K4M2
CAS number
59-61-0
InChI Key
VKMGSWIFEHZQRS-UHFFFAOYSA-N
InChI
InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3
IUPAC Name
1-(3,4-dichlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol
SMILES
CC(C)NCC(O)C1=CC=C(Cl)C(Cl)=C1

References

General References
Not Available
PubChem Compound
5806
PubChem Substance
347828978
ChemSpider
5601
BindingDB
50036835
ChEMBL
CHEMBL30816

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

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 Solubility0.127 mg/mLALOGPS
logP3.1ALOGPS
logP2.88Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)14.01Chemaxon
pKa (Strongest Basic)9.51Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area32.26 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity64.05 m3·mol-1Chemaxon
Polarizability25.67 Å3Chemaxon
Number of Rings1Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00dl-9730000000-9e1dbea33fe75b9445ce
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0390000000-b4354ee722c25e6415e5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0190000000-321feb95b5110df23982
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-3930000000-1d03fd71a12cc00f87f8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-008m-6930000000-aca91e981e0b092c62e9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0c03-5900000000-8f9c3cf654ff650f44c3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9310000000-4481939f079e1da7b41e
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]-151.12904
predicted
DeepCCS 1.0 (2019)
[M+H]+153.48708
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.1195
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:22 / Updated at June 12, 2020 16:53