NAV

Emicerfont

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
3D
Similar Structures
Weight
Average: 404.474
Monoisotopic: 404.196074037
Chemical Formula
C22H24N6O2
Synonyms
  • Emicerfont
External IDs
  • GW-876008
  • GW-876008X
  • GW876008
  • GW876008X
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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 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
PubChem Compound
11223423
PubChem Substance
347829060
ChemSpider
9398476
BindingDB
50412798
ChEMBL
CHEMBL514270
ZINC
ZINC000006716350
Wikipedia
Emicerfont

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentIrritable Bowel Syndrome (IBS)2
2CompletedTreatmentSocial Phobia1
2WithdrawnTreatmentIrritable Bowel Syndrome (IBS)1
1CompletedDiagnosticHealthy Volunteers (HV)3
1CompletedTreatmentIrritable 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 Solubility0.296 mg/mLALOGPS
logP2.46ALOGPS
logP3.04Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)15.54Chemaxon
pKa (Strongest Basic)9.34Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area75.52 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity115.26 m3·mol-1Chemaxon
Polarizability44.85 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-0a4i-0000900000-e0efc2e26b51f6be67ee
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-2009500000-85d209f8c62c97946665
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0005900000-31a05a5f7303b5bcdeee
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-0009100000-4b0a8c4b6a8d05c9a0a8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06y9-1696100000-5f186f967c4b4df0c72a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02tc-6497000000-014340ce6cdd54758d0d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-223.1912325
predicted
DarkChem Lite v0.1.0
[M-H]-198.63602
predicted
DeepCCS 1.0 (2019)
[M+H]+225.0640325
predicted
DarkChem Lite v0.1.0
[M+H]+200.99402
predicted
DeepCCS 1.0 (2019)
[M+Na]+223.4379325
predicted
DarkChem Lite v0.1.0
[M+Na]+207.10832
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:12 / Updated at February 21, 2021 18:54