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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyDeoxyspergualin
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
Structure for Deoxyspergualin (DB12991)
- 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
Drug Interaction Acetyldigitoxin Acetyldigitoxin may decrease the cardiotoxic activities of Deoxyspergualin. Acetyldigoxin Acetyldigoxin may decrease the cardiotoxic activities of Deoxyspergualin. Adalimumab The risk or severity of adverse effects can be increased when Adalimumab is combined with Deoxyspergualin. Alclometasone The risk or severity of adverse effects can be increased when Deoxyspergualin is combined with Alclometasone. Aldesleukin The risk or severity of adverse effects can be increased when Deoxyspergualin is combined with Aldesleukin. Alemtuzumab The risk or severity of adverse effects can be increased when Alemtuzumab is combined with Deoxyspergualin. Amcinonide The risk or severity of adverse effects can be increased when Deoxyspergualin is combined with Amcinonide. Amsacrine The risk or severity of adverse effects can be increased when Amsacrine is combined with Deoxyspergualin. Anakinra The risk or severity of adverse effects can be increased when Anakinra is combined with Deoxyspergualin. Ancestim The risk or severity of cytotoxicity can be increased when Ancestim 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
Phase Status Purpose Conditions Count 1, 2 Completed Treatment Nephritis, Lupus 1 2 Completed Treatment Diabetes, Diabetes Mellitus Type 1 1 Not Available Terminated Treatment Chronic Rejection 1
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
Property Value Source Water Solubility 0.129 mg/mL ALOGPS logP -0.89 ALOGPS logP -3.1 ChemAxon logS -3.5 ALOGPS pKa (Strongest Acidic) 11.37 ChemAxon pKa (Strongest Basic) 12.28 ChemAxon Physiological Charge 3 ChemAxon Hydrogen Acceptor Count 8 ChemAxon Hydrogen Donor Count 8 ChemAxon Polar Surface Area 178.38 Å2 ChemAxon Rotatable Bond Count 17 ChemAxon Refractivity 115.75 m3·mol-1 ChemAxon Polarizability 44.71 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon Rule of Five No ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not 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 August 02, 2018 06:46