[Methyltelluro]Acetate

Identification

Generic Name
[Methyltelluro]Acetate
DrugBank Accession Number
DB01918
Background

[methyltelluro]acetate is a solid. This compound belongs to the organic oxoanionic compounds. These are organic compounds containing an oxoanion. This medication targets the protein monomeric sarcosine oxidase.

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 200.7
Monoisotopic: 202.935177157
Chemical Formula
C3H5O2Te
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMonomeric sarcosine oxidaseNot AvailableBacillus sp. (strain B-0618)
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
Adverseeffects
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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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as organic oxoanionic compounds. These are organic compounds containing an oxoanion.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organic oxoanionic compounds
Sub Class
Not Available
Direct Parent
Organic oxoanionic compounds
Alternative Parents
Telluroethers / Organic metalloid salts / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Organic anions
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic anion / Organic metalloid salt / Organic oxide / Organic salt
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OKJWQADPGUWQAJ-UHFFFAOYSA-M
InChI
InChI=1S/C3H6O2Te/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
IUPAC Name
2-(methyltellanyl)acetate
SMILES
C[Te]CC([O-])=O

References

General References
Not Available
PubChem Compound
1954
PubChem Substance
46507489
ChemSpider
1878
PDBe Ligand
MTD
PDB Entries
1el7

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility116.0 mg/mLALOGPS
logP-0.3ALOGPS
logP-0.29ChemAxon
logS-0.28ALOGPS
pKa (Strongest Acidic)3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.17 m3·mol-1ChemAxon
Polarizability9.16 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9583
Blood Brain Barrier+0.98
Caco-2 permeable+0.6263
P-glycoprotein substrateNon-substrate0.802
P-glycoprotein inhibitor INon-inhibitor0.9811
P-glycoprotein inhibitor IINon-inhibitor0.9876
Renal organic cation transporterNon-inhibitor0.9054
CYP450 2C9 substrateNon-substrate0.8149
CYP450 2D6 substrateNon-substrate0.9003
CYP450 3A4 substrateNon-substrate0.7048
CYP450 1A2 substrateNon-inhibitor0.8031
CYP450 2C9 inhibitorNon-inhibitor0.9456
CYP450 2D6 inhibitorNon-inhibitor0.9545
CYP450 2C19 inhibitorNon-inhibitor0.9472
CYP450 3A4 inhibitorNon-inhibitor0.9902
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9875
Ames testNon AMES toxic0.9411
CarcinogenicityCarcinogens 0.5497
BiodegradationReady biodegradable0.9804
Rat acute toxicity2.1303 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9124
hERG inhibition (predictor II)Non-inhibitor0.9809
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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Kind
Protein
Organism
Bacillus sp. (strain B-0618)
Pharmacological action
Unknown
General Function
Sarcosine oxidase activity
Specific Function
Catalyzes the oxidative demethylation of sarcosine. Can also oxidize other secondary amino acids such as N-methyl-L-alanine.
Gene Name
soxA
Uniprot ID
P40859
Uniprot Name
Monomeric sarcosine oxidase
Molecular Weight
43181.395 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52