alpha,beta-Dehydroaminobutyric acid
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Identification
- Generic Name
- alpha,beta-Dehydroaminobutyric acid
- DrugBank Accession Number
- DB03720
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 101.1039
Monoisotopic: 101.047678473 - Chemical Formula
- C4H7NO2
- Synonyms
- (2Z)-2-aminobut-2-enoic acid
- (Z)-2-aminobutenoic acid
- (Z)-dehydrobutyrine
- (Z)2,3-didehydrobutyrine
- 2-Ammoniobut-2-enoate
- Anhydrothreonine
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
- Unsaturated fatty acids / Amino acids / Monocarboxylic acids and derivatives / Enamines / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Enamine / Fatty acid / Fatty acyl / Hydrocarbon derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- dehydroamino acid, threonine derivative (CHEBI:18820) / Amino fatty acids (C17234)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 66QL1S96RM
- CAS number
- 71018-10-5
- InChI Key
- PAWSVPVNIXFKOS-IHWYPQMZSA-N
- InChI
- InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-
- IUPAC Name
- (2Z)-2-aminobut-2-enoic acid
- SMILES
- C\C=C(/N)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1e9w / 1oln / 1qr3 / 1w9n / 1wco / 2je4 / 2jq7 / 2kto / 2l2w / 2l2x … show 23 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 188.0 mg/mL ALOGPS logP 0.26 ALOGPS logP -2.3 Chemaxon logS 0.27 ALOGPS pKa (Strongest Acidic) 4.19 Chemaxon pKa (Strongest Basic) 8.46 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 26.59 m3·mol-1 Chemaxon Polarizability 9.75 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 + 0.9711 Blood Brain Barrier - 0.6028 Caco-2 permeable - 0.7989 P-glycoprotein substrate Non-substrate 0.7363 P-glycoprotein inhibitor I Non-inhibitor 0.974 P-glycoprotein inhibitor II Non-inhibitor 0.9937 Renal organic cation transporter Non-inhibitor 0.9625 CYP450 2C9 substrate Non-substrate 0.7843 CYP450 2D6 substrate Non-substrate 0.8772 CYP450 3A4 substrate Non-substrate 0.7633 CYP450 1A2 substrate Non-inhibitor 0.8929 CYP450 2C9 inhibitor Non-inhibitor 0.8947 CYP450 2D6 inhibitor Non-inhibitor 0.9536 CYP450 2C19 inhibitor Non-inhibitor 0.947 CYP450 3A4 inhibitor Non-inhibitor 0.9097 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9637 Ames test Non AMES toxic 0.8241 Carcinogenicity Non-carcinogens 0.6354 Biodegradation Ready biodegradable 0.686 Rat acute toxicity 1.4680 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9771 hERG inhibition (predictor II) Non-inhibitor 0.9826
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-a280a9ffaeda11c63cef Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-1ce345ee36c2ac4a170e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-9000000000-aba75ac3263747d1525c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4r-9000000000-faa92dd5644c74c6ca92 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-9000000000-dadda2b801bfbed0110c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-9000000000-8215183ff06185de8b62 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]- 122.244804 predictedDeepCCS 1.0 (2019) [M+H]+ 125.21359 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.8137 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52