Nepadutant
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Nepadutant
- DrugBank Accession Number
- DB12538
- Background
Nepadutant has been used in trials studying the treatment of Colic, Infantile Colic, and Infantile Functional Gastrointestinal Disorders.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 947.016
Monoisotopic: 946.418481968 - Chemical Formula
- C45H58N10O13
- Synonyms
- Nepadutant
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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
- 3-alkylindole / Acetamide / Alcohol / Alpha-amino acid or derivatives / Alpha-oligopeptide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Beta amino acid or derivatives / Carbonyl group show 25 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- XW59TYL1XH
- CAS number
- 183747-35-5
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9876321
- PubChem Substance
- 347828764
- ChemSpider
- 8052001
- ChEMBL
- CHEMBL1908318
- ZINC
- ZINC000169676912
- Wikipedia
- Nepadutant
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Colic 1 2 Completed Treatment Infantile Colics 1 2 Withdrawn Treatment Infantile Colics 1 1 Completed Treatment Infantile Colics / Infantile Functional Gastrointestinal Disorders 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
Property Value Source Water Solubility 0.432 mg/mL ALOGPS logP -0.52 ALOGPS logP -4.2 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 10.13 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 13 Chemaxon Polar Surface Area 347.61 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 235.34 m3·mol-1 Chemaxon Polarizability 94.3 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 285.51035 predictedDeepCCS 1.0 (2019) [M+H]+ 287.16354 predictedDeepCCS 1.0 (2019) [M+Na]+ 293.32037 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:46 / Updated at February 21, 2021 18:53