NAV

Celgosivir

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

Identification

Generic Name
Celgosivir
DrugBank Accession Number
DB06580
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 259.302
Monoisotopic: 259.14197278
Chemical Formula
C12H21NO5
Synonyms
  • 6-O-Butanoylcastanospermine
  • Celgosivir
External IDs
  • MDL 28,574

Pharmacology

Indication

Investigated for use/treatment in hepatitis (viral, C).

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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Celgosivir hydrochloride70U2NQU0FP141117-12-6KXNZMBFOWDNCRU-QVMZSJACSA-N
International/Other Brands
BuCast

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indolizidines
Sub Class
Not Available
Direct Parent
Indolizidines
Alternative Parents
Fatty acid esters / Piperidines / N-alkylpyrrolidines / Trialkylamines / Secondary alcohols / Carboxylic acid esters / Amino acids and derivatives / 1,2-aminoalcohols / Polyols / Monocarboxylic acids and derivatives
show 5 more
Substituents
1,2-aminoalcohol / Alcohol / Aliphatic heteropolycyclic compound / Amine / Amino acid or derivatives / Azacycle / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Fatty acid ester
show 17 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
895VG117HN
CAS number
121104-96-9
InChI Key
HTJGLYIJVSDQAE-VWNXEWBOSA-N
InChI
InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1
IUPAC Name
(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-octahydroindolizin-6-yl butanoate
SMILES
CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O

References

General References
Not Available
ChemSpider
54737
ChEMBL
CHEMBL2110737
ZINC
ZINC000003797478
Wikipedia
Celgosivir

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection3
2CompletedTreatmentHuman Immunodeficiency Virus (HIV) Infections2
2Unknown StatusTreatmentChronic Hepatitis C Virus (HCV) Infection1
1CompletedTreatmentHuman Immunodeficiency Virus (HIV) Infections1
1, 2CompletedTreatmentDengue Fever1
1, 2WithdrawnTreatmentDengue Fever1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility344.0 mg/mLALOGPS
logP-0.83ALOGPS
logP-0.97Chemaxon
logS0.12ALOGPS
pKa (Strongest Acidic)12.93Chemaxon
pKa (Strongest Basic)8.19Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area90.23 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity62.82 m3·mol-1Chemaxon
Polarizability27.02 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
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 March 19, 2008 16:37 / Updated at February 21, 2021 18:52