NAV

Deoxyspergualin

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
Similar Structures
Weight
Average: 387.529
Monoisotopic: 387.295788079
Chemical Formula
C17H37N7O3
Synonyms
  • (-)-Gusperimus
  • 15-Desoxyspergualin
  • Deoxyspergualin
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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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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.
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 Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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-MSsplash10-00lr-9670000000-c809a0efae8fefab2683
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-0009000000-65a7eedde75c1ba020f0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-1e73bad46bc104dcfed8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0200-0319000000-a485c1a932442e14d6b3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0596-9837000000-95757f36a34ff26bcd72
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-4951000000-c34183e3f8c6c7cf59a4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00b9-8902000000-021ce9bdbf8a7474c188
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]-224.721442
predicted
DarkChem Lite v0.1.0
[M-H]-189.75679
predicted
DeepCCS 1.0 (2019)
[M+H]+223.396442
predicted
DarkChem Lite v0.1.0
[M+H]+192.11479
predicted
DeepCCS 1.0 (2019)
[M+Na]+223.103442
predicted
DarkChem Lite v0.1.0
[M+Na]+198.20793
predicted
DeepCCS 1.0 (2019)

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