Relenopride

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

Identification

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Name
Relenopride
Accession Number
DB12798
Type
Small Molecule
Groups
Investigational
Description

Relenopride has been used in trials studying the treatment of Chronic Idiopathic Constipation.

Structure
Thumb
Synonyms
Not Available
External IDs
YKP-10811 / YKP10811
Categories
UNII
SIS5BFO4WL
CAS number
1221416-43-8
Weight
Average: 492.98
Monoisotopic: 492.1939613
Chemical Formula
C24H30ClFN4O4
InChI Key
KGMMSPVVHZGPHL-NRFANRHFSA-N
InChI
InChI=1S/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31)/t21-/m0/s1
IUPAC Name
(1S)-3-(4-{[(4-amino-5-chloro-2-methoxyphenyl)formamido]methyl}piperidin-1-yl)-1-(4-fluorophenyl)propyl carbamate
SMILES
COC1=CC(N)=C(Cl)C=C1C(=O)NCC1CCN(CC[C@H](OC(N)=O)C2=CC=C(F)C=C2)CC1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
45275554
PubChem Substance
347828974
ChemSpider
34501054
ChEMBL
CHEMBL3544975

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentChronic Idiopathic Constipation1
2CompletedTreatmentIrritable Bowel Syndrome (IBS) / Occasional Constipation1

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 Solubility0.00713 mg/mLALOGPS
logP3.57ALOGPS
logP2.56ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)14.42ChemAxon
pKa (Strongest Basic)8.72ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area119.91 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity129.76 m3·mol-1ChemAxon
Polarizability50.96 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/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

Taxonomy

Description
This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Aminobenzamides
Alternative Parents
3-halobenzoic acids and derivatives / Benzyloxycarbonyls / Aminophenyl ethers / Benzamides / Methoxyanilines / Anisoles / Phenoxy compounds / Benzoyl derivatives / Methoxybenzenes / Alkyl aryl ethers
show 16 more
Substituents
Benzyloxycarbonyl / 3-halobenzoic acid or derivatives / Aminobenzamide / Halobenzoic acid or derivatives / Benzamide / Aminophenyl ether / Methoxyaniline / Benzoyl / Phenoxy compound / Phenol ether
show 35 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 18:20 / Updated on June 04, 2019 07:43