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Sepetaprost

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

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Identification

Generic Name
Sepetaprost
DrugBank Accession Number
DB12043
Background

Sepetaprost has been used in trials studying the treatment of Open Angle-glaucoma, Ocular Hypertension, and Mild Open Angle-glaucoma (OAG).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 482.565
Monoisotopic: 482.247995205
Chemical Formula
C26H36F2O6
Synonyms
  • Sepetaprost
External IDs
  • ONO-9054
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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
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
Phenoxy compounds / Phenol ethers / Oxepanes / Alkyl aryl ethers / Fatty acid esters / Fluorobenzenes / Aryl fluorides / Secondary alcohols / Carboxylic acid esters / Cyclic alcohols and derivatives
show 7 more
Substituents
Alcohol / Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Benzenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic alcohol
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
79O7855J4G
CAS number
1262873-06-2
InChI Key
BKVUSNOUTQMSBE-XCMGCKIWSA-N
InChI
InChI=1S/C26H36F2O6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(23(30)13-24(21)32-14-17)10-8-19(29)15-33-25-12-18(27)7-11-22(25)28/h7-8,10-12,16-17,19-21,23-24,29-30H,3-6,9,13-15H2,1-2H3/b10-8+/t17-,19+,20+,21+,23+,24-/m0/s1
IUPAC Name
propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(1E,3R)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-en-1-yl]-7-hydroxy-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
SMILES
CC(C)OC(=O)CCC[C@H]1CC[C@H]2[C@H](C[C@@H](O)[C@@H]2\C=C\[C@@H](O)COC2=CC(F)=CC=C2F)OC1

References

General References
Not Available
PubChem Compound
50902259
PubChem Substance
347828354
ChemSpider
32698273

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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2CompletedTreatmentOcular Hypertension / Open Angle Glaucoma (OAG)1somestatusstop reasonjust information to hide
1CompletedTreatmentHealthy Adult Subjects1somestatusstop reasonjust information to hide
1CompletedTreatmentMild Open Angle-glaucoma (OAG) / Ocular Hypertension1somestatusstop reasonjust information to hide

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 Solubility0.00652 mg/mLALOGPS
logP3.69ALOGPS
logP3.7Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)14.01Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area85.22 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity124.09 m3·mol-1Chemaxon
Polarizability51.45 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-014j-0003900000-24e27329c53d6898c476
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7o-0011900000-32f430e256da1a586a8d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0600-0021900000-377e2736c7506789ce61
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2900500000-9be496c84614fc81d1ea
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-007o-1394700000-bb3ab84eeb79015f16fd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3910400000-6ba6a0c2397a22dde41f
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]-217.41881
predicted
DeepCCS 1.0 (2019)
[M+H]+219.2437
predicted
DeepCCS 1.0 (2019)
[M+Na]+224.84952
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:15 / Updated at February 21, 2021 18:53