Deoxyspergualin

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

Identification

Name
Deoxyspergualin
Accession Number
DB12991
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Similar Structures
Synonyms
Not Available
Categories
UNII
57F9XM233R
CAS number
89149-10-0
Weight
Average: 387.529
Monoisotopic: 387.295788079
Chemical Formula
C17H37N7O3
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
2-MethoxyethanolThe risk or severity of adverse effects can be increased when 2-Methoxyethanol is combined with Deoxyspergualin.
9-(N-methyl-L-isoleucine)-cyclosporin AThe risk or severity of adverse effects can be increased when Deoxyspergualin is combined with 9-(N-methyl-L-isoleucine)-cyclosporin A.
AbataceptThe risk or severity of adverse effects can be increased when Abatacept is combined with Deoxyspergualin.
AbetimusThe risk or severity of adverse effects can be increased when Abetimus is combined with Deoxyspergualin.
ActeosideThe risk or severity of adverse effects can be increased when Deoxyspergualin is combined with Acteoside.
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.
Adenovirus type 7 vaccine liveThe therapeutic efficacy of Adenovirus type 7 vaccine live can be decreased when used in combination with Deoxyspergualin.
AfelimomabThe risk or severity of adverse effects can be increased when Afelimomab is combined with Deoxyspergualin.
AldesleukinThe risk or severity of adverse effects can be increased when Aldesleukin is combined with Deoxyspergualin.
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
91272
PubChem Substance
347829130
ChemSpider
82420
ChEMBL
CHEMBL1172736

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentNephritis, Lupus1
2CompletedTreatmentDiabetes, Diabetes Mellitus Type 11
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
Polarizability44.71 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

Taxonomy

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
N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Fatty amide / N-acyl-amine / Fatty acyl / Carboxamide group / Guanidine / Secondary carboxylic acid amide / Alkanolamine / Secondary aliphatic amine
show 16 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 19:49 / Updated on November 02, 2018 07:32