Emapunil

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

Identification

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Name
Emapunil
Accession Number
DB12666
Type
Small Molecule
Groups
Investigational
Description

Emapunil has been used in trials studying the basic science and diagnostic of Baseline, Blocking Receptor Binding, and Neurodegenerative Disorders.

Structure
Thumb
Synonyms
Not Available
External IDs
AC-5216 / XBD-173 / XBD173
Categories
UNII
OG837L732J
CAS number
226954-04-7
Weight
Average: 401.47
Monoisotopic: 401.185175001
Chemical Formula
C23H23N5O2
InChI Key
NBMBIEOUVBHEBM-UHFFFAOYSA-N
InChI
InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3
IUPAC Name
N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-8,9-dihydro-7H-purin-9-yl)acetamide
SMILES
CCN(CC1=CC=CC=C1)C(=O)CN1C(=O)N(C)C2=CN=C(N=C12)C1=CC=CC=C1

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
6433109
PubChem Substance
347828870
ChemSpider
4938297
BindingDB
50266889
ChEMBL
CHEMBL513922
Wikipedia
Emapunil

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedDiagnosticBaseline / Blocking Receptor Binding1
2CompletedTreatmentAnxiety Disorders1
Not AvailableRecruitingOtherDisseminated Sclerosis1
Not AvailableWithdrawnBasic ScienceNeurodegenerative Disorders1

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 Solubility0.0418 mg/mLALOGPS
logP2.41ALOGPS
logP4.08ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)15.13ChemAxon
pKa (Strongest Basic)0.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.64 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity125.68 m3·mol-1ChemAxon
Polarizability42.99 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
Purinones
Alternative Parents
Pyrimidines and pyrimidine derivatives / N-substituted imidazoles / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Heteroaromatic compounds / Ureas / Azacyclic compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Purinone / Monocyclic benzene moiety / N-substituted imidazole / Benzenoid / Pyrimidine / Azole / Imidazole / Heteroaromatic compound / Tertiary carboxylic acid amide / Carboxamide group
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 17:32 / Updated on September 02, 2019 19:44