Ibodutant

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
Ibodutant
Accession Number
DB12042
Type
Small Molecule
Groups
Investigational
Description

Ibodutant has been used in trials studying the treatment of Irritable Bowel Syndrome and Irritable Bowel Syndrome With Diarrhea.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
1H7RSQ28BJ
CAS number
522664-63-7
Weight
Average: 644.88
Monoisotopic: 644.339627216
Chemical Formula
C37H48N4O4S
InChI Key
YQYSVMKCMIUCHY-WJOKGBTCSA-N
InChI
InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1
IUPAC Name
6-methyl-N-(1-{[(1R)-1-[({1-[(oxan-4-yl)methyl]piperidin-4-yl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}cyclopentyl)-1-benzothiophene-2-carboxamide
SMILES
CC1=CC=C2C=C(SC2=C1)C(=O)NC1(CCCC1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)NCC1CCN(CC2CCOCC2)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
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

References

General References
Not Available
External Links
PubChem Compound
11527495
PubChem Substance
347828353
ChemSpider
9702281
ChEMBL
CHEMBL266125
Wikipedia
Ibodutant

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentDiarrhoea Predominant Irritable Bowel Syndrome1
2CompletedTreatmentIrritable Bowel Syndrome (IBS)1
3CompletedTreatmentDiarrhoea Predominant Irritable Bowel Syndrome1
3TerminatedTreatmentDiarrhoea Predominant Irritable Bowel Syndrome1
3WithdrawnTreatmentDiarrhoea Predominant Irritable Bowel Syndrome1

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 Solubility0.000314 mg/mLALOGPS
logP4.97ALOGPS
logP5.08ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)12.37ChemAxon
pKa (Strongest Basic)10.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area99.77 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity182.93 m3·mol-1ChemAxon
Polarizability72.96 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
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

Taxonomy

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
Phenylalanine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Amphetamines and derivatives / 1-benzothiophenes / Thiophene carboxamides / 2,3,5-trisubstituted thiophenes / 2-heteroaryl carboxamides / Piperidines / Oxanes
show 10 more
Substituents
Alpha-dipeptide / Phenylalanine or derivatives / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives / Amphetamine or derivatives / 1-benzothiophene / Benzothiophene / 2-heteroaryl carboxamide
show 30 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:14 / Updated on September 02, 2019 19:35