Phenyldehydroalanine

Identification

Generic Name
Phenyldehydroalanine
DrugBank Accession Number
DB04584
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 163.1733
Monoisotopic: 163.063328537
Chemical Formula
C9H9NO2
Synonyms
  • 2,3-Didehydrophenylalanine
  • alpha-Aminocinnamate

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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
Medicalerrors
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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
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
PubChem Compound
5702627
PubChem Substance
46506109
ChemSpider
4642931
ZINC
ZINC000100034429
PDBe Ligand
23F
PDB Entries
1vrz / 2mli

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 Solubility0.5 mg/mLALOGPS
logP1.48ALOGPS
logP-1.3ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)2.83ChemAxon
pKa (Strongest Basic)7.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.68 m3·mol-1ChemAxon
Polarizability16.67 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9793
Blood Brain Barrier-0.6951
Caco-2 permeable+0.6599
P-glycoprotein substrateNon-substrate0.7251
P-glycoprotein inhibitor INon-inhibitor0.9832
P-glycoprotein inhibitor IINon-inhibitor0.9958
Renal organic cation transporterNon-inhibitor0.9383
CYP450 2C9 substrateNon-substrate0.8216
CYP450 2D6 substrateNon-substrate0.8913
CYP450 3A4 substrateNon-substrate0.7925
CYP450 1A2 substrateNon-inhibitor0.8141
CYP450 2C9 inhibitorNon-inhibitor0.8807
CYP450 2D6 inhibitorNon-inhibitor0.9432
CYP450 2C19 inhibitorNon-inhibitor0.9182
CYP450 3A4 inhibitorNon-inhibitor0.8588
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9357
Ames testNon AMES toxic0.9194
CarcinogenicityNon-carcinogens0.7609
BiodegradationReady biodegradable0.6027
Rat acute toxicity1.7960 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.971
hERG inhibition (predictor II)Non-inhibitor0.9785
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created on September 11, 2007 17:48 / Updated on June 12, 2020 16:52