NAV

Bucladesine

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

Identification

Generic Name
Bucladesine
DrugBank Accession Number
DB13242
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 469.391
Monoisotopic: 469.136249751
Chemical Formula
C18H24N5O8P
Synonyms
  • 3',5'-cyclic AMP dibutyrate
  • bucladesina
  • Bucladesine
  • dibutyryl 3',5'-cyclic AMP
  • dibutyryl adenosine 3',5'-cyclic phosphate
  • dibutyryl adenosine 3',5'-monophosphate
  • dibutyryl cAMP
  • dibutyryl cyclic 3',5'-adenylic acid
  • dibutyryl cyclic adenosine 3',5'-monophosphate
  • dibutyryl cyclic AMP
  • dibutyryl-3',5'-AMP
  • dibutyryladenosine 3',5'-cyclic monophosphate
  • dibutyryladenosine cyclic monophosphate
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPlasminogen activator inhibitor 1
inhibitor
Humans
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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.
Not Available
Food Interactions
Not Available

Categories

ATC Codes
C01CE04 — Bucladesine
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 3',5'-cyclic purine nucleotides. These are purine nucleotides in which the oxygen atoms linked to the C3 and C5 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Cyclic purine nucleotides
Direct Parent
3',5'-cyclic purine nucleotides
Alternative Parents
Pentose phosphates / Glycosylamines / Monosaccharide phosphates / Purines and purine derivatives / N-arylamides / Fatty acid esters / Pyrimidines and pyrimidine derivatives / Fatty amides / Imidolactams / N-substituted imidazoles
show 12 more
Substituents
3',5'-cyclic purine ribonucleotide / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Carboxylic acid ester / Fatty acid ester / Fatty acyl
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
butyrate ester, 3',5'-cyclic purine nucleotide, butanamides (CHEBI:50095)
Affected organisms
Not Available

Chemical Identifiers

UNII
63X7MBT2LQ
CAS number
362-74-3
InChI Key
CJGYSWNGNKCJSB-YVLZZHOMSA-N
InChI
InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1
IUPAC Name
(4aR,6R,7R,7aR)-6-(6-butanamido-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butanoate
SMILES
CCCC(=O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1OC(=O)CCC

References

General References
Not Available
KEGG Drug
D07546
ChemSpider
9306
ChEBI
50095
ChEMBL
CHEMBL485980
ZINC
ZINC000003861742
Wikipedia
Bucladesine

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

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 Solubility1.62 mg/mLALOGPS
logP0.65ALOGPS
logP0.59Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)1.72Chemaxon
pKa (Strongest Basic)2.46Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area163.99 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity108.06 m3·mol-1Chemaxon
Polarizability45.25 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-5a909a44786a5a91cd81
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0009300000-3b6cd44d6c2f4babea34
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0012900000-247f3d62266ff478ad49
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-2008900000-9b4ecd024531431ff6d7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-0339700000-d72103ee43445116514d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fai-0439300000-6c2697a4fb8898fbe817
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]-228.4697023
predicted
DarkChem Lite v0.1.0
[M-H]-195.52101
predicted
DeepCCS 1.0 (2019)
[M+H]+231.1363023
predicted
DarkChem Lite v0.1.0
[M+H]+197.41649
predicted
DeepCCS 1.0 (2019)
[M+Na]+229.5898023
predicted
DarkChem Lite v0.1.0
[M+Na]+203.19469
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Plasminogen activator inhibitor 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Serine-type endopeptidase inhibitor activity
Specific Function
Serine protease inhibitor. This inhibitor acts as 'bait' for tissue plasminogen activator, urokinase, protein C and matriptase-3/TMPRSS7. Its rapid interaction with PLAT may function as a major con...
Gene Name
SERPINE1
Uniprot ID
P05121
Uniprot Name
Plasminogen activator inhibitor 1
Molecular Weight
45059.695 Da
References
  1. Nonaka T, Matsumoto H, Shimada W, Miyagi I, Okada K, Fukao H, Ueshima S, Kikuchi H, Tanaka S, Matsuo O: Effect of cyclic AMP on urokinase-type plasminogen activator receptor and fibrinolytic factors in a human osteoblast-like cell line. Biochim Biophys Acta. 1995 Apr 6;1266(1):50-6. doi: 10.1016/0167-4889(94)00220-9. [Article]

Drug created at June 23, 2017 20:38 / Updated at June 28, 2022 20:01