3-Oxiran-2ylalanine

Identification

Name
3-Oxiran-2ylalanine
Accession Number
DB03191  (EXPT02037)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 131.1299
Monoisotopic: 131.058243159
Chemical Formula
C5H9NO3
InChI Key
HKPCHCJYQVJLIZ-IMJSIDKUSA-N
InChI
InChI=1S/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1
IUPAC Name
(2S)-2-amino-3-[(2S)-oxiran-2-yl]propanoic acid
SMILES
[H][[email protected]](N)(C[[email protected]@]1([H])CO1)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
US-adenosylmethionine synthase isoform type-1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
447569
PubChem Substance
46505024
ChemSpider
394622
BindingDB
85447
HET
LIS
PDB Entries
1o90 / 1o93

Clinical Trials

Clinical Trials
Not Available

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 Solubility457.0 mg/mLALOGPS
logP-2.9ALOGPS
logP-3.3ChemAxon
logS0.54ALOGPS
pKa (Strongest Acidic)2.08ChemAxon
pKa (Strongest Basic)9.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.85 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.36 m3·mol-1ChemAxon
Polarizability12.44 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8162
Blood Brain Barrier-0.6115
Caco-2 permeable-0.6796
P-glycoprotein substrateNon-substrate0.6147
P-glycoprotein inhibitor INon-inhibitor0.9758
P-glycoprotein inhibitor IINon-inhibitor0.9922
Renal organic cation transporterNon-inhibitor0.9138
CYP450 2C9 substrateNon-substrate0.8504
CYP450 2D6 substrateNon-substrate0.813
CYP450 3A4 substrateNon-substrate0.7507
CYP450 1A2 substrateNon-inhibitor0.8855
CYP450 2C9 inhibitorNon-inhibitor0.9229
CYP450 2D6 inhibitorNon-inhibitor0.9137
CYP450 2C19 inhibitorNon-inhibitor0.902
CYP450 3A4 inhibitorNon-inhibitor0.9447
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9856
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.918
BiodegradationReady biodegradable0.8362
Rat acute toxicity2.0861 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9862
hERG inhibition (predictor II)Non-inhibitor0.9447
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Taxonomy

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 / Oxacyclic compounds / Monocarboxylic acids and derivatives / Epoxides / Dialkyl ethers / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
show 1 more
Substituents
L-alpha-amino acid / Amino acid / Carboxylic acid / Dialkyl ether / Oxirane / Ether / Monocarboxylic acid or derivatives / Oxacycle / Organoheterocyclic compound / Amine
show 11 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Methionine adenosyltransferase activity
Specific Function
Catalyzes the formation of S-adenosylmethionine from methionine and ATP.
Gene Name
MAT1A
Uniprot ID
Q00266
Uniprot Name
S-adenosylmethionine synthase isoform type-1
Molecular Weight
43647.6 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. [PubMed:17139284]
  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. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:09