Emapunil

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

Identification

Generic Name
Emapunil
DrugBank Accession Number
DB12666
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 401.47
Monoisotopic: 401.185175001
Chemical Formula
C23H23N5O2
Synonyms
  • Emapunil
External IDs
  • AC-5216
  • XBD-173
  • XBD173

Pharmacology

Indication

Not Available

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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 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
Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Imidazole
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
OG837L732J
CAS number
226954-04-7
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

References

General References
Not Available
PubChem Compound
6433109
PubChem Substance
347828870
ChemSpider
4938297
BindingDB
50266889
ChEMBL
CHEMBL513922
ZINC
ZINC000000602486
Wikipedia
Emapunil

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAnxiety Disorders1
1CompletedDiagnosticBaseline / Blocking Receptor Binding1
Not AvailableNot Yet RecruitingBasic SciencePulmonary Arterial Hypertension (PAH)1
Not AvailableRecruitingOtherMultiple 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/MSsplash10-0udi-0000900000-5794c95d5e194e861dac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0101900000-1038913efc244b6f1b55
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufv-9820600000-68e38f58ef78bb1a0541
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-0697800000-73b3a08593cc0267114f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0032-1791000000-cc4b68ba47fcf6bbc101
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9641200000-0cf54a2ef956087d8405
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]-220.6086001
predicted
DarkChem Lite v0.1.0
[M-H]-189.43475
predicted
DeepCCS 1.0 (2019)
[M+H]+221.9175001
predicted
DarkChem Lite v0.1.0
[M+H]+191.8118
predicted
DeepCCS 1.0 (2019)
[M+Na]+222.0344001
predicted
DarkChem Lite v0.1.0
[M+Na]+198.14635
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:32 / Updated at February 21, 2021 18:53