NAV

Diethylhomospermine

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

Identification

Generic Name
Diethylhomospermine
DrugBank Accession Number
DB13011
Background

Diethylhomospermine has been used in trials studying the treatment of Diarrhea and HIV Infections.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 286.508
Monoisotopic: 286.30964724
Chemical Formula
C16H38N4
Synonyms
Not Available
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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

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 dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Dialkylamines
Alternative Parents
Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Organopnictogen compound / Secondary aliphatic amine
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8G6X94GNHO
CAS number
119422-08-1
InChI Key
QXOCYGPVDXDFLC-UHFFFAOYSA-N
InChI
InChI=1S/C16H38N4/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2/h17-20H,3-16H2,1-2H3
IUPAC Name
3,8,13,18-tetraazaicosane
SMILES
CCNCCCCNCCCCNCCCCNCC

References

General References
Not Available
PubChem Compound
60702
PubChem Substance
347829147
ChemSpider
54707
ChEMBL
CHEMBL77101
ZINC
ZINC000005650422

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentDiarrhea / Human Immunodeficiency Virus (HIV) Infections1

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 Solubility0.0826 mg/mLALOGPS
logP1.72ALOGPS
logP1.16Chemaxon
logS-3.5ALOGPS
pKa (Strongest Basic)11.29Chemaxon
Physiological Charge4Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area48.12 Å2Chemaxon
Rotatable Bond Count17Chemaxon
Refractivity90.89 m3·mol-1Chemaxon
Polarizability38.96 Å3Chemaxon
Number of Rings0Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-056r-7930000000-04cda35ee2a237f10225
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-56a1987d022cde639c1e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-ae5dae35e458009ea321
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000l-0290000000-ec82754fbaac141d8a14
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-a9b5bc58053a1eaf8958
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abc-9300000000-ecec271d96a9cb5da03d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-4790000000-33289f5d429fbac81b64
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]-203.9429382
predicted
DarkChem Lite v0.1.0
[M-H]-164.31831
predicted
DeepCCS 1.0 (2019)
[M+H]+204.7413382
predicted
DarkChem Lite v0.1.0
[M+H]+167.28767
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.3191382
predicted
DarkChem Lite v0.1.0
[M+Na]+176.23888
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:03 / Updated at June 12, 2020 16:53