Metabutethamine

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
Weight
Average: 236.315
Monoisotopic: 236.152477892
Chemical Formula
C13H20N2O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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.
DrugInteraction
AbemaciclibThe risk or severity of methemoglobinemia can be increased when Abemaciclib is combined with Metabutethamine.
AbirateroneThe risk or severity of methemoglobinemia can be increased when Abiraterone is combined with Metabutethamine.
AcetaminophenThe risk or severity of methemoglobinemia can be increased when Acetaminophen is combined with Metabutethamine.
AcetazolamideThe risk or severity of methemoglobinemia can be increased when Acetazolamide is combined with Metabutethamine.
Acetic acidThe risk or severity of methemoglobinemia can be increased when Acetic acid is combined with Metabutethamine.
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
KEGG Compound
C17723
ChemSpider
10644
ChEBI
81295
ChEMBL
CHEMBL2110959
Wikipedia
Metabutethamine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.207 mg/mLALOGPS
logP1.77ALOGPS
logP2.03Chemaxon
logS-3.1ALOGPS
pKa (Strongest Basic)9.67Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area64.35 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity69.25 m3·mol-1Chemaxon
Polarizability27.02 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-6900000000-319c51fec6d5f76363c1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0390000000-2c072fa324b12fe12f30
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-6900000000-d9746b1639fded382033
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-1960000000-7708fd207ab1cea42322
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-5940000000-2e8b21b1f738d6ff8989
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0596-9600000000-2afb2c7ffbdd2e290058
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-eee387d56ff2607732eb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-157.8115545
predicted
DarkChem Lite v0.1.0
[M-H]-153.62779
predicted
DeepCCS 1.0 (2019)
[M+H]+158.2175545
predicted
DarkChem Lite v0.1.0
[M+H]+155.9858
predicted
DeepCCS 1.0 (2019)
[M+Na]+157.7735545
predicted
DarkChem Lite v0.1.0
[M+Na]+162.40698
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:44 / Updated at June 12, 2020 16:53