Identification
- Generic Name
- 3-Iodo-Tyrosine
- DrugBank Accession Number
- DB01758
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-Iodo-Tyrosine (DB01758)
- Weight
- Average: 307.0851
Monoisotopic: 306.970536611 - Chemical Formula
- C9H10INO3
- Synonyms
- Not Available
- External IDs
- NSC-210787
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine--tRNA ligase 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.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
Pathway Category Thyroid Hormone Synthesis Metabolic - 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 / Amphetamines and derivatives / L-alpha-amino acids / O-iodophenols / 1-hydroxy-2-unsubstituted benzenoids / Aralkylamines / Iodobenzenes / Aryl iodides / Amino acids show 8 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 2-halophenol / 2-iodophenol / 3-phenylpropanoic-acid / Alpha-amino acid / Amine / Amino acid / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound show 24 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- non-proteinogenic L-alpha-amino acid, L-tyrosine derivative, monoiodotyrosine (CHEBI:27847) / Other amino acids (C02515)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- FRQ98U4U27
- CAS number
- 70-78-0
- InChI Key
- UQTZMGFTRHFAAM-ZETCQYMHSA-N
- InChI
- InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
- SMILES
- N[C@@H](CC1=CC=C(O)C(I)=C1)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000021
- KEGG Compound
- C02515
- PubChem Compound
- 439744
- PubChem Substance
- 46507766
- ChemSpider
- 388804
- BindingDB
- 37633
- ChEBI
- 27847
- ChEMBL
- CHEMBL479789
- ZINC
- ZINC000000001575
- PDBe Ligand
- IYR
- PDB Entries
- 1cf0 / 1wq3 / 1xxz / 1xy9 / 2d8o / 2d8p / 2d8w / 2d97 / 2d98 / 2r1q … show 21 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 205 dec °C PhysProp - Predicted Properties
Property Value Source Water Solubility 0.937 mg/mL ALOGPS logP -1.5 ALOGPS logP -0.56 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 0.99 Chemaxon pKa (Strongest Basic) 9.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.55 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 60.46 m3·mol-1 Chemaxon Polarizability 23.54 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 + 0.9138 Blood Brain Barrier - 0.7811 Caco-2 permeable - 0.5568 P-glycoprotein substrate Non-substrate 0.6471 P-glycoprotein inhibitor I Non-inhibitor 0.9789 P-glycoprotein inhibitor II Non-inhibitor 0.9962 Renal organic cation transporter Non-inhibitor 0.922 CYP450 2C9 substrate Non-substrate 0.8536 CYP450 2D6 substrate Non-substrate 0.8758 CYP450 3A4 substrate Non-substrate 0.7515 CYP450 1A2 substrate Non-inhibitor 0.9044 CYP450 2C9 inhibitor Non-inhibitor 0.9099 CYP450 2D6 inhibitor Non-inhibitor 0.9465 CYP450 2C19 inhibitor Non-inhibitor 0.9455 CYP450 3A4 inhibitor Non-inhibitor 0.9077 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.955 Ames test Non AMES toxic 0.804 Carcinogenicity Non-carcinogens 0.9127 Biodegradation Not ready biodegradable 0.9332 Rat acute toxicity 2.6025 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9657 hERG inhibition (predictor II) Non-inhibitor 0.9459
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Tyrosine-trna ligase activity
- Specific Function
- Catalyzes the attachment of tyrosine to tRNA(Tyr) in a two-step reaction: tyrosine is first activated by ATP to form Tyr-AMP and then transferred to the acceptor end of tRNA(Tyr).
- Gene Name
- tyrS
- Uniprot ID
- P0AGJ9
- Uniprot Name
- Tyrosine--tRNA ligase
- Molecular Weight
- 47526.605 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52