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

Identification

Generic Name
Epelsiban
DrugBank Accession Number
DB11934
Background

Epelsiban has been investigated for the treatment of Premature Ejaculation.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 518.658
Monoisotopic: 518.28930572
Chemical Formula
C30H38N4O4
Synonyms
  • Epelsiban
External IDs
  • GSK-557296
  • GSK557296

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug events
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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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With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
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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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Dipeptides
Alternative Parents
Alpha amino acids and derivatives / N-piperazineacetamides / Indanes / 2,5-dioxopiperazines / N-alkylpiperazines / Methylpyridines / Morpholines / Tertiary carboxylic acid amides / Heteroaromatic compounds / Secondary carboxylic acid amides
show 8 more
Substituents
1,4-diazinane / 2,5-dioxopiperazine / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Dialkyl ether
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
T2EZ19HX73
CAS number
872599-83-2
InChI Key
UWHCWRQFNKUYCG-QUZACWSFSA-N
InChI
InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)/t18-,25+,26+,27+/m0/s1
IUPAC Name
(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethylpyridin-3-yl)-2-(morpholin-4-yl)-2-oxoethyl]piperazine-2,5-dione
SMILES
CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)C2=CC=C(C)N=C2C)C(=O)[C@H](NC1=O)C1CC2=CC=CC=C2C1

References

General References
Not Available
PubChem Compound
11634973
PubChem Substance
347828261
ChemSpider
9809717
BindingDB
50384820
ChEMBL
CHEMBL2037511
Wikipedia
Epelsiban

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentPremature Ejaculation1
2WithdrawnTreatmentEndometriosis of Uterus1
1CompletedTreatmentEmbryo Transfer3
1CompletedTreatmentObstetric Labour, Premature / Premature Ejaculation1
1TerminatedTreatmentEmbryo Transfer1

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 Solubility0.0985 mg/mLALOGPS
logP2.93ALOGPS
logP2.44Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)11.19Chemaxon
pKa (Strongest Basic)6.21Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area91.84 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity143.58 m3·mol-1Chemaxon
Polarizability56.9 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
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/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 October 20, 2016 21:02 / Updated at February 21, 2021 18:53