AM-461 - Moligand™ , G protein-coupled receptor 44 antagonist, CAS No.1203503-64-3, G protein-coupled receptor 44 antagonist

CAS: 1203503-64-3 Cat. No.: A607585 Molecular Weight: 459.6 PubChem CID: 44600763

GRADE & PURITY Moligand™

Synonyms

1203503-64-3 | {3-[2-tert-butylsulfanylmethyl-4-(2,2-dimethyl-propionylamino)-phenoxy]-4-methoxy-phenyl}-acetic acid | 2-(3-(2-((tert-butylthio)methyl)-4-(2,2-dimethyl-propionylamino)phenoxy)-4-methoxyphenyl)acetic acid | SCHEMBL349848 | AM461 | AM-461 |

Storage

Room temperature

Specifications

Synonyms

1203503-64-3 | {3-[2-tert-butylsulfanylmethyl-4-(2, 2-dimethyl-propionylamino)-phenoxy]-4-methoxy-phenyl}-acetic acid | 2-(3-(2-((tert-butylthio)methyl)-4-(2, 2-dimethyl-propionylamino)phenoxy)-4-methoxyphenyl)acetic acid | SCHEMBL349848 | AM461 | AM-461 |

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

G protein-coupled receptor 44 antagonist

Product Properties

• ALogP: 4.9

Names and Identifiers

• Canonical Smiles: COc1ccc(cc1Oc1ccc(cc1CSC(C)(C)C)NC(=O)C(C)(C)C)CC(=O)O
• IUPAC Name: 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid
• InChIKey: SDHFXINHZHARIB-UHFFFAOYSA-N
• INCHI: 1S/C25H33NO5S/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28)
• Isomeric SMILES: CC(C)(C)C(=O)NC1=CC(=C(C=C1)OC2=C(C=CC(=C2)CC(=O)O)OC)CSC(C)(C)C
• PubChem CID: 44600763
• Molecular Weight: 459.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Anilides Phenoxy compounds N-arylamides Methoxybenzenes Anisoles Alkyl aryl ethers Secondary carboxylic acid amides Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Anilide - Anisole - Phenol ether - N-arylamide - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Carboxamide group - Secondary carboxylic acid amide - Dialkylthioether - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Sulfenyl compound - Thioether - Organic oxide - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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)

PTGDR2 Tchem Prostaglandin D2 receptor 2 (3 Activities)

Discover Target: PTGDR2

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