N-Methyl-Alpha-Beta-Dehydroalanine
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Identification
- Generic Name
- N-Methyl-Alpha-Beta-Dehydroalanine
- DrugBank Accession Number
- DB03920
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 101.1039
Monoisotopic: 101.047678473 - Chemical Formula
- C4H7NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids
- Alternative Parents
- Amino acids / Monocarboxylic acids and derivatives / Enamines / Dialkylamines / Carboxylic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Enamine / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- YNW06WML0Q
- CAS number
- Not Available
- InChI Key
- FLEYLGCAQDCGHN-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)
- IUPAC Name
- 2-(methylamino)prop-2-enoic acid
- SMILES
- CNC(=C)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1eva / 1evb / 1fjm / 1lcm / 2iae / 2ie3 / 2npp / 2nyl / 2nym / 3ah8 … show 8 more
Clinical Trials
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
Property Value Source Water Solubility 101.0 mg/mL ALOGPS logP 0.28 ALOGPS logP -0.19 Chemaxon logS 0 ALOGPS pKa (Strongest Acidic) 5.87 Chemaxon pKa (Strongest Basic) 2.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.33 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 25.69 m3·mol-1 Chemaxon Polarizability 9.69 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8645 Blood Brain Barrier - 0.6322 Caco-2 permeable - 0.6425 P-glycoprotein substrate Non-substrate 0.7216 P-glycoprotein inhibitor I Non-inhibitor 0.9417 P-glycoprotein inhibitor II Non-inhibitor 0.9874 Renal organic cation transporter Non-inhibitor 0.9485 CYP450 2C9 substrate Non-substrate 0.773 CYP450 2D6 substrate Non-substrate 0.8665 CYP450 3A4 substrate Non-substrate 0.7166 CYP450 1A2 substrate Non-inhibitor 0.869 CYP450 2C9 inhibitor Non-inhibitor 0.8627 CYP450 2D6 inhibitor Non-inhibitor 0.9374 CYP450 2C19 inhibitor Non-inhibitor 0.908 CYP450 3A4 inhibitor Non-inhibitor 0.8923 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9659 Ames test Non AMES toxic 0.8908 Carcinogenicity Non-carcinogens 0.7183 Biodegradation Ready biodegradable 0.606 Rat acute toxicity 1.9875 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9608 hERG inhibition (predictor II) Non-inhibitor 0.9842
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-9000000000-57d791ded200f484e8d0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-d83a3a4274f131d9f181 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-1900000000-beadd116d1a8a7b008c2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-66c9bfd4fa34cd8fed6d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0k96-9300000000-a650038f8ce47bc21618 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-4b9b424b4fe5134ff374 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-916cac47c288312259fa Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 114.7888809 predictedDarkChem Lite v0.1.0 [M-H]- 122.66214 predictedDeepCCS 1.0 (2019) [M+H]+ 115.1330809 predictedDarkChem Lite v0.1.0 [M+H]+ 125.45981 predictedDeepCCS 1.0 (2019) [M+Na]+ 114.8552809 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.62215 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52