2-Oxy-4-Hydroxy-5-(2-Hydrazinopyridine)Phenylalanine
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Identification
- Generic Name
- 2-Oxy-4-Hydroxy-5-(2-Hydrazinopyridine)Phenylalanine
- DrugBank Accession Number
- DB01634
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 304.3012
Monoisotopic: 304.11715502 - Chemical Formula
- C14H16N4O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPrimary amine oxidase Not Available Escherichia coli (strain K12) - 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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-alpha-amino acids
- Alternative Parents
- Pyridines and derivatives / Imidolactams / Vinylogous acids / Heteroaromatic compounds / Cyclic ketones / Amino acids / Monocarboxylic acids and derivatives / Enols / Carboxylic acids / Azacyclic compounds show 4 more
- Substituents
- Amine / Amino acid / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Cyclic ketone / Enol / Heteroaromatic compound / Hydrazine derivative show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AZUQIXJQZOMXAS-BDAKNGLRSA-N
- InChI
- InChI=1S/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/t8-,9+/m1/s1
- IUPAC Name
- (2S)-2-amino-3-[(1R)-4-hydroxy-6-oxo-3-[2-(pyridin-2-yl)hydrazin-1-yl]cyclohexa-2,4-dien-1-yl]propanoic acid
- SMILES
- [H][C@](N)(C[C@]1([H])C=C(NNC2=CC=CC=N2)C(O)=CC1=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754117
- PubChem Substance
- 46505493
- ChemSpider
- 16744143
- ZINC
- ZINC000006080317
- PDBe Ligand
- PAQ
- PDB Entries
- 1spu / 2c11
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 1.12 mg/mL ALOGPS logP -1.3 ALOGPS logP -6.1 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) -5.3 Chemaxon pKa (Strongest Basic) 12.05 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 137.57 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 92.82 m3·mol-1 Chemaxon Polarizability 29.88 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 + 0.6236 Blood Brain Barrier - 0.772 Caco-2 permeable - 0.645 P-glycoprotein substrate Substrate 0.6496 P-glycoprotein inhibitor I Non-inhibitor 0.907 P-glycoprotein inhibitor II Non-inhibitor 0.9859 Renal organic cation transporter Non-inhibitor 0.9191 CYP450 2C9 substrate Non-substrate 0.8262 CYP450 2D6 substrate Non-substrate 0.8366 CYP450 3A4 substrate Non-substrate 0.6718 CYP450 1A2 substrate Non-inhibitor 0.6492 CYP450 2C9 inhibitor Non-inhibitor 0.776 CYP450 2D6 inhibitor Non-inhibitor 0.7593 CYP450 2C19 inhibitor Non-inhibitor 0.7307 CYP450 3A4 inhibitor Non-inhibitor 0.8426 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9102 Ames test Non AMES toxic 0.5961 Carcinogenicity Non-carcinogens 0.8667 Biodegradation Not ready biodegradable 0.9821 Rat acute toxicity 2.3904 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8145 hERG inhibition (predictor II) Non-inhibitor 0.9342
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-02tc-4390000000-ef60545a681c928d18fd Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0195000000-3ab68089b697b925ac68 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ldr-0963000000-4bf025940dc6f97c3bc9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014l-0930000000-f9eb4e5b83cf6ac6b03c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0079-1910000000-b512a71a06a3e0142473 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01qa-5790000000-0f1ed83e285e4cffbf26 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000l-2920000000-8433ccfb9a6dd05df53f 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]- 168.893 predictedDeepCCS 1.0 (2019) [M+H]+ 171.25108 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.32921 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPrimary amine oxidase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Tryptamine:oxygen oxidoreductase (deaminating) activity
- Specific Function
- The enzyme prefers aromatic over aliphatic amines.
- Gene Name
- tynA
- Uniprot ID
- P46883
- Uniprot Name
- Primary amine oxidase
- Molecular Weight
- 84378.17 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51