GSK575594A - Moligand™ , Agonist of GPR55, CAS No.909418-68-4, Agonist of GPR55

CAS: 909418-68-4 Cat. No.: G610725 Molecular Weight: 471.52 EC Number: 694-542-0 PubChem CID: 59822766

GRADE & PURITY Moligand™

Synonyms

GSK575594A|909418-68-4|CHEMBL3747673|3-fluoro-4-(4-{[4'-fluoro-4-(methylsulfonyl)-2-biphenylyl]carbonyl}-1-piperazinyl)aniline|[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone|GTPL5561|SCHEMBL4938360|DAPKZHQM

Storage

Room temperature

Specifications

Synonyms

GSK575594A | 909418-68-4 | CHEMBL3747673 | 3-fluoro-4-(4-{[4'-fluoro-4-(methylsulfonyl)-2-biphenylyl]carbonyl}-1-piperazinyl)aniline | [4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone | GTPL5561 | SCHEMBL4938360 | DAPKZHQM

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of GPR55

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=CC(=C(C=C1)C2=CC=C(C=C2)F)C(=O)N3CCN(CC3)C4=C(C=C(C=C4)N)F
• IUPAC Name: [4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
• InChIKey: DAPKZHQMEQRNPY-UHFFFAOYSA-N
• INCHI: 1S/C24H23F2N3O3S/c1-33(31,32)19-7-8-20(16-2-4-17(25)5-3-16)21(15-19)24(30)29-12-10-28(11-13-29)23-9-6-18(27)14-22(23)26/h2-9,14-15H,10-13,27H2,1H3
• Isomeric SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C2=CC=C(C=C2)F)C(=O)N3CCN(CC3)C4=C(C=C(C=C4)N)F
• WGK Germany: 3
• PubChem CID: 59822766
• Molecular Weight: 471.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: Biphenyls and derivatives N-arylpiperazines Benzamides Benzenesulfonyl compounds Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Fluorobenzenes Aryl fluorides Sulfones Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Organofluorides Organooxygen compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Phenylpiperazine - N-arylpiperazine - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Sulfonyl - Sulfone - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organic oxide - Amine - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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)

GPR55 Tclin G-protein coupled receptor 55 (1 Activities)

Discover Target: GPR55

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

Associated Targets(non-human)

Slc6a9 Glycine transporter 1 (255 Activities)

Discover Target: Slc6a9

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 471.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 471.143 Da
• Monoisotopic Mass: 471.143 Da
• Topological Polar Surface Area: 92.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 776.000
• 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