Citiolone
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Citiolone
- DrugBank Accession Number
- DB13442
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 159.2
Monoisotopic: 159.035399708 - Chemical Formula
- C6H9NO2S
- Synonyms
- Citiolona
- Citiolone
- Citiolonum
- External IDs
- BO 714
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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- International/Other Brands
- Citiolase
Categories
- ATC Codes
- A05BA04 — Citiolone
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-alpha amino acids and derivatives
- Alternative Parents
- Thiolanes / Carbothioic S-lactones / Thiolactones / Thioesters / Propargyl-type 1,3-dipolar organic compounds / Carboximidic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Aliphatic heteromonocyclic compound / Carbonyl group / Carbothioic s-lactone / Carboximidic acid / Carboximidic acid derivative / Hydrocarbon derivative / N-acyl-alpha amino acid or derivatives / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxide show 10 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 70JKL15MUH
- CAS number
- 1195-16-0
- InChI Key
- NRFJZTXWLKPZAV-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)
- IUPAC Name
- N-(2-oxothiolan-3-yl)acetamide
- SMILES
- CC(=O)NC1CCSC1=O
References
- General References
- Not Available
- External Links
- ChemSpider
- 13864
- 21171
- ChEBI
- 94403
- ChEMBL
- CHEMBL2104457
- Wikipedia
- Citiolone
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Capsule Granule - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 10.2 mg/mL ALOGPS logP -0.4 ALOGPS logP -0.43 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 12.53 Chemaxon pKa (Strongest Basic) -1.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.17 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 39.2 m3·mol-1 Chemaxon Polarizability 15.59 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No 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 splash10-014i-1900000000-1019566d0c460810cd5e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-3900000000-c96b5a6ae5a05c329e0e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ldi-9600000000-92a18c14b4e97551f1ae Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9100000000-ec0361f0ec0ae0ab1ae3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ka6-9100000000-6979ae03536c631f10b7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-084f602347fd9c181cd5 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]- 129.40712 predictedDeepCCS 1.0 (2019) [M+H]+ 132.91277 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.60475 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:42 / Updated at February 21, 2021 18:54