2-Hydroxy-5-({1-[(4-Methylphenoxy)Methyl]-3-Oxoprop-1-Enyl}Amino)-L-Tyrosine
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Identification
- Generic Name
- 2-Hydroxy-5-({1-[(4-Methylphenoxy)Methyl]-3-Oxoprop-1-Enyl}Amino)-L-Tyrosine
- DrugBank Accession Number
- DB02537
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 386.3985
Monoisotopic: 386.147786446 - Chemical Formula
- C20H22N2O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhenylethylamine oxidase Not Available Arthrobacter globiformis - 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 tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Tyrosine and derivatives
- Alternative Parents
- Phenylalanine and derivatives / Phenylpropanoic acids / L-alpha-amino acids / Amphetamines and derivatives / p-Aminophenols / o-Aminophenols / Resorcinols / Phenoxy compounds / Phenol ethers / Aniline and substituted anilines show 16 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 3-phenylpropanoic-acid / Aldehyde / Alkyl aryl ether / Alpha,beta-unsaturated aldehyde / Alpha-amino acid / Amine / Amino acid / Aminophenol / Amphetamine or derivatives show 33 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FSNBWEOGSXUNGF-CQMBDMNQSA-N
- InChI
- InChI=1S/C20H22N2O6/c1-12-2-4-15(5-3-12)28-11-14(6-7-23)22-17-9-13(8-16(21)20(26)27)18(24)10-19(17)25/h2-7,9-10,16,22,24-25H,8,11,21H2,1H3,(H,26,27)/b14-6+/t16-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(2,4-dihydroxy-5-{[(2E)-1-(4-methylphenoxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid
- SMILES
- [H]\C(C=O)=C(\COC1=CC=C(C)C=C1)NC1=C(O)C=C(O)C(C[C@]([H])(N)C(O)=O)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 52941757
- PubChem Substance
- 46509095
- ChemSpider
- 26354103
- ZINC
- ZINC000103549492
- PDBe Ligand
- MBQ
- PDB Entries
- 1sih
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 0.0342 mg/mL ALOGPS logP -0.37 ALOGPS logP -0.67 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 1.69 Chemaxon pKa (Strongest Basic) 8.98 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 142.11 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 106.02 m3·mol-1 Chemaxon Polarizability 39.15 Å3 Chemaxon Number of Rings 2 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 + 0.5189 Blood Brain Barrier - 0.9827 Caco-2 permeable - 0.7553 P-glycoprotein substrate Substrate 0.7035 P-glycoprotein inhibitor I Non-inhibitor 0.8046 P-glycoprotein inhibitor II Non-inhibitor 0.9057 Renal organic cation transporter Non-inhibitor 0.9016 CYP450 2C9 substrate Non-substrate 0.6676 CYP450 2D6 substrate Non-substrate 0.8542 CYP450 3A4 substrate Non-substrate 0.5998 CYP450 1A2 substrate Non-inhibitor 0.5088 CYP450 2C9 inhibitor Non-inhibitor 0.7051 CYP450 2D6 inhibitor Non-inhibitor 0.8106 CYP450 2C19 inhibitor Non-inhibitor 0.5764 CYP450 3A4 inhibitor Non-inhibitor 0.8165 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6657 Ames test Non AMES toxic 0.6473 Carcinogenicity Non-carcinogens 0.9079 Biodegradation Not ready biodegradable 0.7394 Rat acute toxicity 2.0591 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.939 hERG inhibition (predictor II) Non-inhibitor 0.865
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00ac-0059000000-d0e03a2ddca27d2d7ab3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00e9-0096000000-47e426bb52c1442c883c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-008c-0098000000-060b646d487f0363af90 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0k9i-0290000000-043b790b432d87350cd6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9472000000-9ad263a78e28791c7c7c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-2951000000-75a73e474d414fcd9885 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]- 191.11427 predictedDeepCCS 1.0 (2019) [M+H]+ 193.50983 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.06123 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPhenylethylamine oxidase
- Kind
- Protein
- Organism
- Arthrobacter globiformis
- Pharmacological action
- Unknown
- General Function
- Tryptamine:oxygen oxidoreductase (deaminating) activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- P46881
- Uniprot Name
- Phenylethylamine oxidase
- Molecular Weight
- 70645.405 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:43