NAV

Relenopride

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

Identification

Generic Name
Relenopride
DrugBank Accession Number
DB12798
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 492.98
Monoisotopic: 492.1939613
Chemical Formula
C24H30ClFN4O4
Synonyms
  • Relenopride
External IDs
  • YKP-10811
  • YKP10811
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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 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
3-halobenzoic acid or derivatives / Alkyl aryl ether / Amine / Amino acid or derivatives / Aminobenzamide / Aminophenyl ether / Aniline or substituted anilines / Anisole / Aralkylamine / Aromatic heteromonocyclic compound
show 35 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
SIS5BFO4WL
CAS number
1221416-43-8
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

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentChronic Constipation / Functional Constipation (FC)1
2CompletedTreatmentChronic idiopathic constipation (CIC)1
2CompletedTreatmentConstipation / Irritable Bowel Syndrome (IBS)1

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/MSsplash10-0006-0000900000-8d0a5a97a4514d457617
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03gl-9000800000-f359bbc98d3a40eab80a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0020900000-5cd3be8fa8e1e468de3e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000200000-8cc30b51d2dcbb732f81
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01qa-1893400000-886947a60be5f4a6abae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-9122200000-810dc7e4d80318fc322b
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]-208.6191
predicted
DeepCCS 1.0 (2019)
[M+H]+211.01468
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.43233
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:20 / Updated at February 21, 2021 18:53