2-Oxy-4-Hydroxy-5-(2-Hydrazinopyridine)Phenylalanine

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

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPrimary amine oxidaseNot AvailableEscherichia 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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
PubChem Compound
17754117
PubChem Substance
46505493
ChemSpider
16744143
ZINC
ZINC000006080317
PDBe Ligand
PAQ
PDB Entries
1spu / 2c11

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 Solubility1.12 mg/mLALOGPS
logP-1.3ALOGPS
logP-6.1Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-5.3Chemaxon
pKa (Strongest Basic)12.05Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area137.57 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity92.82 m3·mol-1Chemaxon
Polarizability29.88 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6236
Blood Brain Barrier-0.772
Caco-2 permeable-0.645
P-glycoprotein substrateSubstrate0.6496
P-glycoprotein inhibitor INon-inhibitor0.907
P-glycoprotein inhibitor IINon-inhibitor0.9859
Renal organic cation transporterNon-inhibitor0.9191
CYP450 2C9 substrateNon-substrate0.8262
CYP450 2D6 substrateNon-substrate0.8366
CYP450 3A4 substrateNon-substrate0.6718
CYP450 1A2 substrateNon-inhibitor0.6492
CYP450 2C9 inhibitorNon-inhibitor0.776
CYP450 2D6 inhibitorNon-inhibitor0.7593
CYP450 2C19 inhibitorNon-inhibitor0.7307
CYP450 3A4 inhibitorNon-inhibitor0.8426
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9102
Ames testNon AMES toxic0.5961
CarcinogenicityNon-carcinogens0.8667
BiodegradationNot ready biodegradable0.9821
Rat acute toxicity2.3904 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8145
hERG inhibition (predictor II)Non-inhibitor0.9342
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-MSsplash10-02tc-4390000000-ef60545a681c928d18fd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0195000000-3ab68089b697b925ac68
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ldr-0963000000-4bf025940dc6f97c3bc9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-0930000000-f9eb4e5b83cf6ac6b03c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-1910000000-b512a71a06a3e0142473
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01qa-5790000000-0f1ed83e285e4cffbf26
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-2920000000-8433ccfb9a6dd05df53f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-168.893
predicted
DeepCCS 1.0 (2019)
[M+H]+171.25108
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.32921
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51