Phenyldehydroalanine
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Identification
- Generic Name
- Phenyldehydroalanine
- DrugBank Accession Number
- DB04584
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 163.1733
Monoisotopic: 163.063328537 - Chemical Formula
- C9H9NO2
- Synonyms
- 2,3-Didehydrophenylalanine
- alpha-Aminocinnamate
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- Sub Class
- Cinnamic acids
- Direct Parent
- Cinnamic acids
- Alternative Parents
- Alpha amino acids / Benzene and substituted derivatives / Amino acids / Monocarboxylic acids and derivatives / Enamines / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 1 more
- Substituents
- Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative show 13 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 7060-39-1
- InChI Key
- YWIQQKOKNPPGDO-VURMDHGXSA-N
- InChI
- InChI=1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/b8-6-
- IUPAC Name
- (2Z)-2-amino-3-phenylprop-2-enoic acid
- SMILES
- N\C(=C/C1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5702627
- PubChem Substance
- 46506109
- ChemSpider
- 4642931
- ZINC
- ZINC000100034429
- PDBe Ligand
- 23F
- PDB Entries
- 1vrz / 2mli
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 0.5 mg/mL ALOGPS logP 1.48 ALOGPS logP -1 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 4.13 Chemaxon pKa (Strongest Basic) 7.73 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 2 Chemaxon Refractivity 46.68 m3·mol-1 Chemaxon Polarizability 16.67 Å3 Chemaxon Number of Rings 1 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 + 0.9793 Blood Brain Barrier - 0.6951 Caco-2 permeable + 0.6599 P-glycoprotein substrate Non-substrate 0.7251 P-glycoprotein inhibitor I Non-inhibitor 0.9832 P-glycoprotein inhibitor II Non-inhibitor 0.9958 Renal organic cation transporter Non-inhibitor 0.9383 CYP450 2C9 substrate Non-substrate 0.8216 CYP450 2D6 substrate Non-substrate 0.8913 CYP450 3A4 substrate Non-substrate 0.7925 CYP450 1A2 substrate Non-inhibitor 0.8141 CYP450 2C9 inhibitor Non-inhibitor 0.8807 CYP450 2D6 inhibitor Non-inhibitor 0.9432 CYP450 2C19 inhibitor Non-inhibitor 0.9182 CYP450 3A4 inhibitor Non-inhibitor 0.8588 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9357 Ames test Non AMES toxic 0.9194 Carcinogenicity Non-carcinogens 0.7609 Biodegradation Ready biodegradable 0.6027 Rat acute toxicity 1.7960 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.971 hERG inhibition (predictor II) Non-inhibitor 0.9785
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014l-5900000000-20931a1ba79044af7fee Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-2900000000-d05ac563ebb25c291cdc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-02tc-3900000000-140063dc05bc9edef6f5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-9800000000-92abe69d12208607abf4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udl-8900000000-a7980f479582950fd083 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udl-9700000000-92c0dd9c05089f72ce0d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-5900000000-a7ed3d62c65c2357c091 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]- 131.8263 predictedDeepCCS 1.0 (2019) [M+H]+ 135.47481 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.72202 predictedDeepCCS 1.0 (2019)
Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52