Emicerfont
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Emicerfont
- DrugBank Accession Number
- DB12910
- Background
Emicerfont has been used in trials studying the diagnostic and treatment of Social Anxiety Disorder and Irritable Bowel Syndrome (IBS).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 404.474
Monoisotopic: 404.196074037 - Chemical Formula
- C22H24N6O2
- Synonyms
- Emicerfont
- External IDs
- GW-876008
- GW-876008X
- GW876008
- GW876008X
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
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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
- 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 alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Alkyldiarylamines
- Alternative Parents
- Methoxyanilines / Pyrrolopyridines / Anisoles / Methoxybenzenes / Phenoxy compounds / Methylpyridines / Alkyl aryl ethers / Toluenes / Imidolactams / Imidazolidinones show 7 more
- Substituents
- Alkyl aryl ether / Alkyldiarylamine / Aniline or substituted anilines / Anisole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonyl group / Ether show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- OJ8EG4264P
- CAS number
- 786701-13-1
- InChI Key
- JFHJGXQFESYQGY-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)
- IUPAC Name
- 1-{1-[1-(4-methoxy-2-methylphenyl)-6-methyl-1H,2H,3H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-3-yl}imidazolidin-2-one
- SMILES
- COC1=CC=C(N2CCC3=C2N=C(C)C=C3N2C=CC(=N2)N2CCNC2=O)C(C)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11223423
- PubChem Substance
- 347829060
- ChemSpider
- 9398476
- BindingDB
- 50412798
- ChEMBL
- CHEMBL514270
- ZINC
- ZINC000006716350
- Wikipedia
- Emicerfont
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Irritable Bowel Syndrome (IBS) 2 2 Completed Treatment Social Phobia 1 2 Withdrawn Treatment Irritable Bowel Syndrome (IBS) 1 1 Completed Diagnostic Healthy Volunteers (HV) 3 1 Completed Treatment 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
Property Value Source Water Solubility 0.296 mg/mL ALOGPS logP 2.46 ALOGPS logP 3.04 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 15.54 Chemaxon pKa (Strongest Basic) 9.34 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 75.52 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 115.26 m3·mol-1 Chemaxon Polarizability 44.85 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-e0efc2e26b51f6be67ee Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0uk9-2009500000-85d209f8c62c97946665 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0005900000-31a05a5f7303b5bcdeee Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-0009100000-4b0a8c4b6a8d05c9a0a8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-06y9-1696100000-5f186f967c4b4df0c72a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-02tc-6497000000-014340ce6cdd54758d0d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 223.1912325 predictedDarkChem Lite v0.1.0 [M-H]- 198.63602 predictedDeepCCS 1.0 (2019) [M+H]+ 225.0640325 predictedDarkChem Lite v0.1.0 [M+H]+ 200.99402 predictedDeepCCS 1.0 (2019) [M+Na]+ 223.4379325 predictedDarkChem Lite v0.1.0 [M+Na]+ 207.10832 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:12 / Updated at February 21, 2021 18:54