This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Metabutethamine
- DrugBank Accession Number
- DB13578
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Metabutethamine (DB13578)
- Weight
- Average: 236.315
Monoisotopic: 236.152477892 - Chemical Formula
- C13H20N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAbemaciclib The risk or severity of methemoglobinemia can be increased when Abemaciclib is combined with Metabutethamine. Abiraterone The risk or severity of methemoglobinemia can be increased when Abiraterone is combined with Metabutethamine. Acetaminophen The risk or severity of methemoglobinemia can be increased when Acetaminophen is combined with Metabutethamine. Acetazolamide The risk or severity of methemoglobinemia can be increased when Acetazolamide is combined with Metabutethamine. Acetic acid The risk or severity of methemoglobinemia can be increased when Acetic acid is combined with Metabutethamine. Acetyl sulfisoxazole The risk or severity of methemoglobinemia can be increased when Acetyl sulfisoxazole is combined with Metabutethamine. Adagrasib The risk or severity of methemoglobinemia can be increased when Adagrasib is combined with Metabutethamine. Afatinib The risk or severity of methemoglobinemia can be increased when Afatinib is combined with Metabutethamine. Aldesleukin The risk or severity of methemoglobinemia can be increased when Aldesleukin is combined with Metabutethamine. Alectinib The risk or severity of methemoglobinemia can be increased when Alectinib is combined with Metabutethamine. 
Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice.Learn more - Food Interactions
- Not Available
Categories
- ATC Codes
- N01BA01 — Metabutethamine
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzoic acid esters
- Alternative Parents
- Aminobenzoic acids and derivatives / Benzoyl derivatives / Aniline and substituted anilines / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Dialkylamines / Primary amines / Organopnictogen compounds / Organooxygen compounds show 2 more
- Substituents
- Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzoate ester / Benzoyl / Carboxylic acid derivative / Carboxylic acid ester / Hydrocarbon derivative show 10 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- benzoate ester (CHEBI:81295)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- PSJ9VIF3RV
- CAS number
- 4439-25-2
- InChI Key
- BXMFKNRZTLNAFY-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H20N2O2/c1-10(2)9-15-6-7-17-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,15H,6-7,9,14H2,1-2H3
- IUPAC Name
- 2-[(2-methylpropyl)amino]ethyl 3-aminobenzoate
- SMILES
- CC(C)CNCCOC(=O)C1=CC=CC(N)=C1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C17723
- ChemSpider
- 10644
- ChEBI
- 81295
- ChEMBL
- CHEMBL2110959
- Wikipedia
- Metabutethamine
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 0.207 mg/mL ALOGPS logP 1.77 ALOGPS logP 2.03 Chemaxon logS -3.1 ALOGPS pKa (Strongest Basic) 9.67 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 64.35 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 69.25 m3·mol-1 Chemaxon Polarizability 27.02 Å3 Chemaxon Number of Rings 1 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 GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at June 23, 2017 20:44 / Updated at June 12, 2020 16:53