3-iodotyrosine - Moligand™ , Inhibitor of L-Tyrosine hydroxylase , CAS No.3078-39-5, Inhibitor of L-Tyrosine hydroxylase

CAS: 3078-39-5 Cat. No.: I607162 PubChem CID: 6272

GRADE & PURITY Moligand™

Synonyms

MFCD00002608 | GTPL5117 | DTXSID80861616 | PD046606 | UQTZMGFTRHFAAM-UHFFFAOYSA-N | SY041757 | 3-iodo-l-tyr | EN300-8656389 | 2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid | FT-0615918 | 3-Iodo-DL-tyrosine | Q4634151 | NSC210787 | NSC-210787 | SCHEMBL1

Storage

Room temperature

Specifications

Synonyms

MFCD00002608 | GTPL5117 | DTXSID80861616 | PD046606 | UQTZMGFTRHFAAM-UHFFFAOYSA-N | SY041757 | 3-iodo-l-tyr | EN300-8656389 | 2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid | FT-0615918 | 3-Iodo-DL-tyrosine | Q4634151 | NSC210787 | NSC-210787 | SCHEMBL1

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of L-Tyrosine hydroxylase

Names and Identifiers

• Canonical Smiles: OC(=O)C(Cc1ccc(c(c1)I)O)N
• IUPAC Name: 2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
• InChIKey: UQTZMGFTRHFAAM-UHFFFAOYSA-N
• 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)
• Isomeric SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)O
• PubChem CID: 6272

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Tyrosine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Tyrosine and derivatives
• Alternative Parents: Phenylalanine and derivatives Phenylpropanoic acids Alpha amino acids Amphetamines and derivatives O-iodophenols 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Iodobenzenes Aryl iodides Amino acids Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organoiodides Monoalkylamines Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - 2-iodophenol - 2-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Iodobenzene - Halobenzene - Phenol - Aralkylamine - Aryl iodide - Aryl halide - Benzenoid - Monocyclic benzene moiety - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Primary aliphatic amine - Organoiodide - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TH Tclin Tyrosine 3-monooxygenase (0 Activities)

Discover Target: TH

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 307.080 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 306.971 Da
• Monoisotopic Mass: 306.971 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 212.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1