3-Oxiran-2ylalanine

Identification

Generic Name
3-Oxiran-2ylalanine
DrugBank Accession Number
DB03191
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 131.1299
Monoisotopic: 131.058243159
Chemical Formula
C5H9NO3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
US-adenosylmethionine synthase isoform type-1Not AvailableHumans
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.
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 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
Aliphatic heteromonocyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Dialkyl ether / Ether / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives
show 11 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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][C@](N)(C[C@@]1([H])CO1)C(O)=O

References

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

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 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-MSsplash10-0006-9000000000-63a0fb0adc9db7b2b257
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-dd06e8e522d750ec30e1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-4900000000-d8b85a4b99adc17d2b5c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-d59d9dbe398239b68a88
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03k9-5900000000-836b8630bddcb561055e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-9000000000-f18fdaa9810be9c87b38
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-5279402eaa3b9172128b
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]-125.596085
predicted
DeepCCS 1.0 (2019)
[M+H]+127.96258
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.57848
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
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. [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]
  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. [Article]

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