Identification
- Generic Name
- 2,3-Didehydroalanine
- DrugBank Accession Number
- DB02688
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2,3-Didehydroalanine (DB02688)
- Weight
- Average: 87.0773
Monoisotopic: 87.032028409 - Chemical Formula
- C3H5NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULantibiotic mersacidin Not Available Bacillus sp. (strain HIL-Y85/54728) - 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
Pathway Category Thyroid Hormone Synthesis Metabolic - 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 / 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 / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- non-proteinogenic alpha-amino acid, enamine, alpha,beta-unsaturated monocarboxylic acid, dehydroamino acid (CHEBI:17123)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 98RA387EKY
- CAS number
- 1948-56-7
- InChI Key
- UQBOJOOOTLPNST-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)
- IUPAC Name
- 2-aminoprop-2-enoic acid
- SMILES
- NC(=C)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1e9w / 1lk9 / 1mqx / 1mqy / 1mqz / 1oln / 1qow / 1w9n / 1wco / 2g2s … show 34 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 233.0 mg/mL ALOGPS logP -0.13 ALOGPS logP -2.8 Chemaxon logS 0.43 ALOGPS pKa (Strongest Acidic) 3.89 Chemaxon pKa (Strongest Basic) 8.64 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 20.92 m3·mol-1 Chemaxon Polarizability 7.72 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 + 0.8886 Blood Brain Barrier - 0.5318 Caco-2 permeable - 0.6826 P-glycoprotein substrate Non-substrate 0.7919 P-glycoprotein inhibitor I Non-inhibitor 0.967 P-glycoprotein inhibitor II Non-inhibitor 0.9938 Renal organic cation transporter Non-inhibitor 0.9568 CYP450 2C9 substrate Non-substrate 0.8618 CYP450 2D6 substrate Non-substrate 0.8772 CYP450 3A4 substrate Non-substrate 0.7836 CYP450 1A2 substrate Non-inhibitor 0.8905 CYP450 2C9 inhibitor Non-inhibitor 0.8817 CYP450 2D6 inhibitor Non-inhibitor 0.9378 CYP450 2C19 inhibitor Non-inhibitor 0.9157 CYP450 3A4 inhibitor Non-inhibitor 0.8251 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9674 Ames test Non AMES toxic 0.866 Carcinogenicity Non-carcinogens 0.6376 Biodegradation Ready biodegradable 0.6981 Rat acute toxicity 1.8325 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9801 hERG inhibition (predictor II) Non-inhibitor 0.9825
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000f-9000000000-15dc8dc52e98be913462 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-dc312ec6c67a0557dea5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-6abf262be2b6f2447777 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-9000000000-8d7c53619f483f86f61a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-9000000000-e78e6283f6f0fd640c07 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014u-9000000000-f45341969a54a57e8b77
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Bacillus sp. (strain HIL-Y85/54728)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Kills a number of Gram-positive bacteria. Acts at the level of cell wall biosynthesis by interfering with bacterial peptidoglycan biosynthesis. Specifically inhibits the conversion of the lipid II ...
- Gene Name
- mrsA
- Uniprot ID
- P43683
- Uniprot Name
- Lantibiotic mersacidin
- Molecular Weight
- 7228.065 Da
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45