NAV

Methylselenocysteine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Methylselenocysteine
DrugBank Accession Number
DB12697
Background

Methylselenocysteine has been used in trials studying the prevention of Prostate Carcinoma and No Evidence of Disease.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 182.08
Monoisotopic: 182.979850365
Chemical Formula
C4H9NO2Se
Synonyms
  • SE-METHYL-SELENO-L-CYSTEINE
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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
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Methylselenocysteine is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Methylselenocysteine is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Methylselenocysteine is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Methylselenocysteine is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Methylselenocysteine is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
L-alpha-amino acids
Alternative Parents
Amino acids / Selenoethers / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
non-proteinogenic L-alpha-amino acid, Se-methylselenocysteine, L-selenocysteine derivative (CHEBI:27812)
Affected organisms
Not Available

Chemical Identifiers

UNII
TWK220499Z
CAS number
26046-90-2
InChI Key
XDSSPSLGNGIIHP-VKHMYHEASA-N
InChI
InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
IUPAC Name
(2R)-2-amino-3-(methylselanyl)propanoic acid
SMILES
C[Se]C[C@H](N)C(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0004113
KEGG Compound
C05689
PubChem Compound
147004
PubChem Substance
347828898
ChemSpider
129633
ChEBI
27812
ChEMBL
CHEMBL62382
Wikipedia
Methylselenocysteine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingPreventionColorectal Adenomas1
1CompletedPreventionHealthy, no Evidence of Disease1
1CompletedPreventionNo Evidence of Disease / Prostate Carcinoma1

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 Solubility156.0 mg/mLALOGPS
logP-2.8ALOGPS
logP-3.5Chemaxon
logS-0.07ALOGPS
pKa (Strongest Acidic)1.46Chemaxon
pKa (Strongest Basic)8.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.32 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity38.2 m3·mol-1Chemaxon
Polarizability12.89 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (1 TMS)GC-MSsplash10-000i-2900000000-584579d62a5c494d1ad4
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-0i00-1960000000-c1d9d3d6c03ef447c682
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9400000000-b52de18849d5860694de
GC-MS Spectrum - GC-MSGC-MSsplash10-000i-2900000000-584579d62a5c494d1ad4
GC-MS Spectrum - GC-MSGC-MSsplash10-0i00-1960000000-c1d9d3d6c03ef447c682
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001r-0900000000-240854d1f69b952f46ae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-1900000000-571d707019e92da95bba
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-793742a58747f2e5fabc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-9baf0904da7eced3a962
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-8900000000-8480c046f9cde4870d4e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-5a5be673b61703dd96ed
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-122.9980684
predicted
DarkChem Lite v0.1.0
[M-H]-123.0371684
predicted
DarkChem Lite v0.1.0
[M-H]-123.414566
predicted
DeepCCS 1.0 (2019)
[M+H]+123.7688684
predicted
DarkChem Lite v0.1.0
[M+H]+123.9246684
predicted
DarkChem Lite v0.1.0
[M+H]+126.69606
predicted
DeepCCS 1.0 (2019)
[M+Na]+123.0676684
predicted
DarkChem Lite v0.1.0
[M+Na]+123.2445684
predicted
DarkChem Lite v0.1.0
[M+Na]+135.31076
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:40 / Updated at June 12, 2020 16:53