Coelenteramide
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Identification
- Generic Name
- Coelenteramide
- DrugBank Accession Number
- DB04049
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 411.4525
Monoisotopic: 411.158291553 - Chemical Formula
- C25H21N3O3
- Synonyms
- Not Available
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 phenylacetamides. These are amide derivatives of phenylacetic acids.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylacetamides
- Direct Parent
- Phenylacetamides
- Alternative Parents
- N-arylamides / 1-hydroxy-2-unsubstituted benzenoids / Pyrazines / Imidolactams / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / N-arylamide show 11 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrazines (CHEBI:41487) / a luciferin (OXIDIZED-OPLOPHORUS-LUCIFERIN)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- S5MSB8RF66
- CAS number
- Not Available
- InChI Key
- CJIIERPDFZUYPI-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)
- IUPAC Name
- N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide
- SMILES
- OC1=CC=C(CC(=O)NC2=NC=C(N=C2CC2=CC=CC=C2)C2=CC=C(O)C=C2)C=C1
References
- Synthesis Reference
Satoshi Inouye, "Process for producing coelenteramide or an analog thereof." U.S. Patent US20100249387, issued September 30, 2010.
US20100249387- General References
- Not Available
- External Links
- KEGG Compound
- C15038
- PubChem Compound
- 5326781
- PubChem Substance
- 46506249
- ChemSpider
- 20120243
- ChEBI
- 41487
- ZINC
- ZINC000006580946
- PDBe Ligand
- CEI
- Wikipedia
- Coelenteramide
- PDB Entries
- 1s36 / 2f8p / 2psj / 4mry / 4n1g / 6yn2 / 7omr / 7qxq / 8aqi
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00277 mg/mL ALOGPS logP 4.34 ALOGPS logP 4.6 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 9.18 Chemaxon pKa (Strongest Basic) -0.26 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 95.34 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 119.68 m3·mol-1 Chemaxon Polarizability 43.99 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
Property Value Probability Human Intestinal Absorption + 0.9866 Blood Brain Barrier + 0.8769 Caco-2 permeable - 0.5429 P-glycoprotein substrate Non-substrate 0.5719 P-glycoprotein inhibitor I Non-inhibitor 0.8634 P-glycoprotein inhibitor II Non-inhibitor 0.95 Renal organic cation transporter Non-inhibitor 0.8992 CYP450 2C9 substrate Non-substrate 0.8074 CYP450 2D6 substrate Non-substrate 0.7925 CYP450 3A4 substrate Non-substrate 0.6079 CYP450 1A2 substrate Non-inhibitor 0.6903 CYP450 2C9 inhibitor Non-inhibitor 0.57 CYP450 2D6 inhibitor Non-inhibitor 0.8894 CYP450 2C19 inhibitor Non-inhibitor 0.6425 CYP450 3A4 inhibitor Non-inhibitor 0.7663 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5456 Ames test Non AMES toxic 0.8234 Carcinogenicity Non-carcinogens 0.8707 Biodegradation Not ready biodegradable 0.9809 Rat acute toxicity 2.3147 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9818 hERG inhibition (predictor II) Non-inhibitor 0.8651
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0200900000-2d5a4e20043c52f31be9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0019100000-7f169721ae216297dfec Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03fr-0973500000-6517be17c8e2f84d0d24 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-3901000000-5a3db2ec13bf8e7433d7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9231000000-5742c75dc22ba21fdc14 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1092000000-57938b0dc1f6bf9a4890 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]- 215.6525773 predictedDarkChem Lite v0.1.0 [M-H]- 192.13283 predictedDeepCCS 1.0 (2019) [M+H]+ 216.4254773 predictedDarkChem Lite v0.1.0 [M+H]+ 194.49081 predictedDeepCCS 1.0 (2019) [M+Na]+ 216.0559773 predictedDarkChem Lite v0.1.0 [M+Na]+ 200.92833 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52