Piromelatine
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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
- Piromelatine
- DrugBank Accession Number
- DB12288
- Background
Piromelatine has been used in trials studying the treatment of Alzheimer's Disease.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 312.325
Monoisotopic: 312.111007003 - Chemical Formula
- C17H16N2O4
- Synonyms
- Piromelatine
- External IDs
- Neu P11
- NEU-P-11
- NEU-P11
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 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indoles
- Direct Parent
- 3-alkylindoles
- Alternative Parents
- Anisoles / 2-heteroaryl carboxamides / Pyranones and derivatives / Alkyl aryl ethers / Substituted pyrroles / Heteroaromatic compounds / Secondary carboxylic acid amides / Cyclic ketones / Oxacyclic compounds / Azacyclic compounds show 3 more
- Substituents
- 2-heteroaryl carboxamide / 3-alkylindole / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Cyclic ketone show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- S3UN2146K9
- CAS number
- 946846-83-9
- InChI Key
- PNTNBIHOAPJYDB-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)
- IUPAC Name
- N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-4H-pyran-2-carboxamide
- SMILES
- COC1=CC=C2NC=C(CCNC(=O)C3=CC(=O)C=CO3)C2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24815904
- PubChem Substance
- 347828556
- ChemSpider
- 32700981
- Wikipedia
- Piromelatine
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Alzheimer's Disease (AD) 1 2 Completed Treatment Primary Insomnia 1 2, 3 Active Not Recruiting Treatment Alzheimer's Disease (AD) 1 1 Completed Treatment Insomnia 1 Not Available Completed Not Available Diarrhea- Irritable Bowel Syndrome 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 0.0154 mg/mL ALOGPS logP 2.04 ALOGPS logP 1.59 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 14.72 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 80.42 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 86.88 m3·mol-1 Chemaxon Polarizability 32.54 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No 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 splash10-03di-0209000000-0cfe158a96a46b38eac5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03fr-1198000000-4e7f6142911439a9663f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0923000000-3d278a3f413e723c5290 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9031000000-2b18353e96a68de4c11c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0920000000-11cacd9afff8bf81348f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-9440000000-0f08e8f1bc2502353ce4 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]- 194.1302392 predictedDarkChem Lite v0.1.0 [M-H]- 171.49187 predictedDeepCCS 1.0 (2019) [M+H]+ 193.9952392 predictedDarkChem Lite v0.1.0 [M+H]+ 173.84985 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.6455392 predictedDarkChem Lite v0.1.0 [M+Na]+ 180.23112 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:50 / Updated at February 21, 2021 18:53