Nepadutant

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

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Nepadutant
Accession Number
DB12538
Type
Small Molecule
Groups
Investigational
Description

Nepadutant has been used in trials studying the treatment of Colic, Infantile Colic, and Infantile Functional Gastrointestinal Disorders.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
XW59TYL1XH
CAS number
183747-35-5
Weight
Average: 947.016
Monoisotopic: 946.418481968
Chemical Formula
C45H58N10O13
InChI Key
NGCNKEZHGRXHNL-WVWQGFTISA-N
InChI
InChI=1S/C45H58N10O13/c1-21(2)13-27-39(62)53-31(17-35(59)55-45-36(48-22(3)57)38(61)37(60)33(20-56)68-45)43(66)52-30-16-34(58)47-19-32(44(67)49-27)54-40(63)28(14-23-9-5-4-6-10-23)50-41(64)29(51-42(30)65)15-24-18-46-26-12-8-7-11-25(24)26/h4-12,18,21,27-33,36-38,45-46,56,60-61H,13-17,19-20H2,1-3H3,(H,47,58)(H,48,57)(H,49,67)(H,50,64)(H,51,65)(H,52,66)(H,53,62)(H,54,63)(H,55,59)/t27-,28-,29-,30-,31-,32-,33+,36+,37+,38+,45+/m0/s1
IUPAC Name
2-[(1S,4S,7S,10S,13S,16S)-4-benzyl-7-[(1H-indol-3-yl)methyl]-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptaazabicyclo[8.8.4]docosan-13-yl]-N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
SMILES
CC(C)C[C@@H]1NC(=O)[C@@H]2CNC(=O)C[C@H](NC(=O)[C@H](CC(=O)N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)NC1=O)C(=O)N[C@@H](CC1=CNC3=CC=CC=C13)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2

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
9876321
PubChem Substance
347828764
ChemSpider
8052001
ChEMBL
CHEMBL1908318
Wikipedia
Nepadutant

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentInfantile Colics / Infantile Functional Gastrointestinal Disorders1
2CompletedTreatmentColic1
2CompletedTreatmentInfantile Colics1
2WithdrawnTreatmentInfantile Colics1

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 Solubility0.432 mg/mLALOGPS
logP-0.52ALOGPS
logP-4.2ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)10.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area347.61 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity235.34 m3·mol-1ChemAxon
Polarizability94.3 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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
Cyclic peptides / Fatty acyl glycosides / Macrolactams / Hexoses / Beta amino acids and derivatives / 3-alkylindoles / Alpha amino acids and derivatives / Substituted pyrroles / Oxanes / Benzene and substituted derivatives
show 12 more
Substituents
Alpha-oligopeptide / Cyclic alpha peptide / Fatty n-acyl glycoside / Macrolactam / Hexose monosaccharide / Beta amino acid or derivatives / Alpha-amino acid or derivatives / 3-alkylindole / Indole / Indole or derivatives
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:46 / Updated on September 02, 2019 19:43