Emapunil
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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
- 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
- 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 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
- External Links
- PubChem Compound
- 6433109
- PubChem Substance
- 347828870
- ChemSpider
- 4938297
- BindingDB
- 50266889
- ChEMBL
- CHEMBL513922
- ZINC
- ZINC000000602486
- Wikipedia
- Emapunil
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Anxiety Disorders 1 1 Completed Diagnostic Baseline / Blocking Receptor Binding 1 Not Available Not Yet Recruiting Basic Science Pulmonary Arterial Hypertension (PAH) 1 Not Available Recruiting Other Multiple Sclerosis 1 Not Available Withdrawn Basic Science Neurodegenerative 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 0.0418 mg/mL ALOGPS logP 2.41 ALOGPS logP 4.08 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 15.13 Chemaxon pKa (Strongest Basic) 0.42 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 69.64 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 125.68 m3·mol-1 Chemaxon Polarizability 42.99 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes 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 splash10-0udi-0000900000-5794c95d5e194e861dac Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0101900000-1038913efc244b6f1b55 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ufv-9820600000-68e38f58ef78bb1a0541 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uk9-0697800000-73b3a08593cc0267114f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0032-1791000000-cc4b68ba47fcf6bbc101 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9641200000-0cf54a2ef956087d8405 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]- 220.6086001 predictedDarkChem Lite v0.1.0 [M-H]- 189.43475 predictedDeepCCS 1.0 (2019) [M+H]+ 221.9175001 predictedDarkChem Lite v0.1.0 [M+H]+ 191.8118 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.0344001 predictedDarkChem Lite v0.1.0 [M+Na]+ 198.14635 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:32 / Updated at February 21, 2021 18:53