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

Identification

Generic Name
Deoxyspergualin
DrugBank Accession Number
DB12991
Background

Deoxyspergualin has been used in trials studying the treatment of Lupus Nephritis, Chronic Rejection, and Diabetes Mellitus, Type 1.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 387.529
Monoisotopic: 387.295788079
Chemical Formula
C17H37N7O3
Synonyms
  • (-)-Gusperimus
  • 15-Desoxyspergualin
  • Deoxyspergualin

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.
DrugInteraction
AbataceptThe risk or severity of adverse effects can be increased when Abatacept is combined with Deoxyspergualin.
AdalimumabThe risk or severity of adverse effects can be increased when Adalimumab is combined with Deoxyspergualin.
Adenovirus type 7 vaccine liveThe risk or severity of infection can be increased when Adenovirus type 7 vaccine live is combined with Deoxyspergualin.
AldesleukinThe risk or severity of adverse effects can be increased when Aldesleukin is combined with Deoxyspergualin.
AlefaceptThe risk or severity of adverse effects can be increased when Alefacept is combined with Deoxyspergualin.
AlemtuzumabThe risk or severity of adverse effects can be increased when Alemtuzumab is combined with Deoxyspergualin.
Allogeneic processed thymus tissueThe therapeutic efficacy of Allogeneic processed thymus tissue can be decreased when used in combination with Deoxyspergualin.
AltretamineThe risk or severity of adverse effects can be increased when Altretamine is combined with Deoxyspergualin.
AmsacrineThe risk or severity of adverse effects can be increased when Amsacrine is combined with Deoxyspergualin.
AnakinraThe risk or severity of adverse effects can be increased when Anakinra is combined with Deoxyspergualin.
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Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids and derivatives
Alternative Parents
Alpha amino acid amides / N-acyl amines / Secondary carboxylic acid amides / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Dialkylamines / Carboximidamides / Alkanolamines / Organopnictogen compounds / Organic oxides
show 3 more
Substituents
Aliphatic acyclic compound / Alkanolamine / Alpha-amino acid amide / Amine / Carbonyl group / Carboxamide group / Carboximidamide / Fatty acyl / Fatty amide / Guanidine
show 16 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
57F9XM233R
CAS number
89149-10-0
InChI Key
IDINUJSAMVOPCM-INIZCTEOSA-N
InChI
InChI=1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)/t16-/m0/s1
IUPAC Name
N-[(S)-({4-[(3-aminopropyl)amino]butyl}carbamoyl)(hydroxy)methyl]-7-carbamimidamidoheptanamide
SMILES
NCCCNCCCCNC(=O)[C@H](O)NC(=O)CCCCCCNC(N)=N

References

General References
Not Available
PubChem Compound
91272
PubChem Substance
347829130
ChemSpider
82420
ChEMBL
CHEMBL1172736
ZINC
ZINC000004215557

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentType 1 Diabetes Mellitus1
1, 2CompletedTreatmentLupus Nephritis1
Not AvailableTerminatedTreatmentChronic Rejection1

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 Solubility0.129 mg/mLALOGPS
logP-0.89ALOGPS
logP-3.1Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)11.37Chemaxon
pKa (Strongest Basic)12.28Chemaxon
Physiological Charge3Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area178.38 Å2Chemaxon
Rotatable Bond Count17Chemaxon
Refractivity115.75 m3·mol-1Chemaxon
Polarizability44.84 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created at October 21, 2016 01:49 / Updated at June 12, 2020 16:53