Dimethylaminopropionylphenothiazine
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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
- Dimethylaminopropionylphenothiazine
- DrugBank Accession Number
- DB13672
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 298.4
Monoisotopic: 298.113984382 - Chemical Formula
- C17H18N2OS
- 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
- ATC Codes
- A03AC02 — Dimethylaminopropionylphenothiazine
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzothiazines
- Sub Class
- Phenothiazines
- Direct Parent
- Phenothiazines
- Alternative Parents
- Diarylthioethers / Alpha amino acids and derivatives / Benzenoids / 1,4-thiazines / Tertiary carboxylic acid amides / Trialkylamines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl thioether / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- phenothiazines (CHEBI:81224)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 00435Z54H1
- CAS number
- 63834-04-8
- InChI Key
- POZJNEBUHLZROM-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3
- IUPAC Name
- 2-(dimethylamino)-1-(10H-phenothiazin-10-yl)propan-1-one
- SMILES
- CC(N(C)C)C(=O)N1C2=CC=CC=C2SC2=CC=CC=C12
References
- General References
- Not Available
- External Links
- KEGG Compound
- C17619
- ChemSpider
- 102089
- ChEBI
- 81224
- ChEMBL
- CHEMBL3707362
- Wikipedia
- Dimethylaminopropionylphenothiazine
Clinical Trials
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 0.0303 mg/mL ALOGPS logP 3.21 ALOGPS logP 3.41 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 17.21 Chemaxon pKa (Strongest Basic) 7.31 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 23.55 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 88.36 m3·mol-1 Chemaxon Polarizability 32.1 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes 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 splash10-006t-3090000000-65b9f157c6849faa738f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-93248f62306573c115b3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dj-9070000000-74b938fe8076838f37ea Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-2590000000-39d2ea0519f45dd9e3dd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uk9-8390000000-4d6ae1f0f0651593d1bc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-c78bb611f888b3e085a6 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]- 160.56062 predictedDeepCCS 1.0 (2019) [M+H]+ 162.91862 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.01178 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:46 / Updated at June 12, 2020 16:53