NAV

Ibodutant

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

Identification

Generic Name
Ibodutant
DrugBank Accession Number
DB12042
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 644.88
Monoisotopic: 644.339627216
Chemical Formula
C37H48N4O4S
Synonyms
  • Ibodutant
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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 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
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Substituents
1-benzothiophene / 2,3,5-trisubstituted thiophene / 2-heteroaryl carboxamide / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amine / Amino acid or derivatives / Amphetamine or derivatives / Aromatic heteropolycyclic compound
show 30 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1H7RSQ28BJ
CAS number
522664-63-7
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

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentDiarrhoea Predominant Irritable Bowel Syndrome1
3TerminatedTreatmentDiarrhoea Predominant Irritable Bowel Syndrome1
3WithdrawnTreatmentDiarrhoea Predominant Irritable Bowel Syndrome1
2CompletedTreatmentDiarrhoea Predominant Irritable Bowel Syndrome1
2CompletedTreatmentIrritable 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 Solubility0.000314 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/MSsplash10-0002-0010109000-b8aaf7662c2b50c8fa9a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1602019000-ae0ec7101bd34361f50b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-0923101000-5e2a39d1316564536d24
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-3679003000-96461cd2de24e07d9c6d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-9822213000-a710333135495ca51431
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-2901401000-3bd8ac54a38e18244a15
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-240.83217
predicted
DeepCCS 1.0 (2019)
[M+H]+242.72758
predicted
DeepCCS 1.0 (2019)
[M+Na]+248.40982
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:14 / Updated at February 21, 2021 18:53