5-Me-IAA - Moligand™ , Agonist of GABA A receptor ρ1 subunit;Agonist of GABA A receptor ρ2 subunit;Agonist of GABA A receptor ρ3 subunit, CAS No.M607228, Agonist of GABA A receptor ρ1 subunit;Agonist of GABA A receptor ρ2 subunit;Agonist of GABA A receptor ρ3 subunit

CAS: M607228 Cat. No.: M607228 PubChem CID: 22359367

GRADE & PURITY Moligand™

Synonyms

5-methy-1H-imidazole-4-acetic acid

Storage

Room temperature

Specifications

Synonyms

5-methy-1H-imidazole-4-acetic acid

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of GABA A receptor ρ1 subunit;Agonist of GABA A receptor ρ2 subunit;Agonist of GABA A receptor ρ3 subunit

Names and Identifiers

• Canonical Smiles: Cc1nc[nH]c1CC(=O)O
• IUPAC Name: 2-(4-methyl-1H-imidazol-5-yl)acetic acid
• InChIKey: BINCHKHDIQXADS-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2O2/c1-4-5(2-6(9)10)8-3-7-4/h3H,2H2,1H3,(H,7,8)(H,9,10)
• Isomeric SMILES: CC1=C(N=CN1)CC(=O)O
• PubChem CID: 22359367

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Imidazolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Imidazolyl carboxylic acids and derivatives
• Alternative Parents: Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazolyl carboxylic acid derivative - Heteroaromatic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.
• 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)

GABRR1 Tchem Gamma-aminobutyric acid receptor subunit rho-1 (0 Activities)

Discover Target: GABRR1

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

GABRR3 Tbio Gamma-aminobutyric acid receptor subunit rho-3 (0 Activities)

Discover Target: GABRR3

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

GABRR2 Tchem Gamma-aminobutyric acid receptor subunit rho-2 (0 Activities)

Discover Target: GABRR2

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

GABRR1 Tchem GABA receptor rho-1 subunit (233 Activities)

Discover Target: GABRR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 140.140 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 140.059 Da
• Monoisotopic Mass: 140.059 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 138.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1