NAV

Cobiprostone

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

Identification

Generic Name
Cobiprostone
DrugBank Accession Number
DB05514
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 404.495
Monoisotopic: 404.237430521
Chemical Formula
C21H34F2O5
Synonyms
  • Cobiprostone
External IDs
  • SPI-8811
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Pharmacology

Indication

Investigated for use/treatment in cystic fibrosis.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UChloride channel protein 2Not AvailableHumans
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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Eicosanoids
Direct Parent
Prostaglandins and related compounds
Alternative Parents
Medium-chain fatty acids / Branched fatty acids / Hydroxy fatty acids / Heterocyclic fatty acids / Halogenated fatty acids / Oxanes / Cyclic ketones / Hemiacetals / Fluorohydrins / Oxacyclic compounds
show 6 more
Substituents
Aliphatic heteropolycyclic compound / Alkyl fluoride / Alkyl halide / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Cyclic ketone / Fatty acid / Fluorohydrin
show 18 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
IL870Q3Z8I
CAS number
333963-42-1
InChI Key
SDDSJMXGJNWMJY-BRHAQHMBSA-N
InChI
InChI=1S/C21H34F2O5/c1-3-14(2)13-20(22,23)21(27)11-10-16-15(17(24)12-18(16)28-21)8-6-4-5-7-9-19(25)26/h14-16,18,27H,3-13H2,1-2H3,(H,25,26)/t14-,15+,16+,18+,21+/m0/s1
IUPAC Name
7-[(2R,4aR,5R,7aR)-2-[(3S)-1,1-difluoro-3-methylpentyl]-2-hydroxy-6-oxo-octahydrocyclopenta[b]pyran-5-yl]heptanoic acid
SMILES
CC[C@H](C)CC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(O)=O)O1

References

General References
Not Available
ChemSpider
28529307
ChEMBL
CHEMBL2103799

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentNSAID-induced Gastroduodenal Injury / Osteoarthritis (OA) / Rheumatoid Arthritis / Ulcers1
2TerminatedPreventionOral Mucositis1
2TerminatedTreatmentPortal Hypertension1

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 Solubility0.0158 mg/mLALOGPS
logP3.16ALOGPS
logP4.85Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.3Chemaxon
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.83 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity100.15 m3·mol-1Chemaxon
Polarizability44.14 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-014r-0009000000-6fa3c3142e97b14c04f5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-133355f68aad52753554
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-2139100000-b63e44e595fbf05cc4c4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05i9-0491000000-2f97d4d34b0f4a8ecef0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxu-4369200000-bd902dcaa45012a5e8b4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0036-9642000000-d1a65fcff0366d0cbcf9
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]-204.08643
predicted
DeepCCS 1.0 (2019)
[M+H]+206.482
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.46721
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Chloride channel protein 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Voltage-gated chloride channel activity
Specific Function
Voltage-gated chloride channel. Chloride channels have several functions including the regulation of cell volume; membrane potential stabilization, signal transduction and transepithelial transport.
Gene Name
CLCN2
Uniprot ID
P51788
Uniprot Name
Chloride channel protein 2
Molecular Weight
98534.425 Da

Drug created at November 18, 2007 18:25 / Updated at February 21, 2021 18:51