AS2717638 - Moligand™, ≥98% , Antagonist of LPA 5 receptor, CAS No.2148339-28-8, Antagonist of LPA 5 receptor

CAS: 2148339-28-8 Cat. No.: A607757 Formule: C₂₅H₂₅N₃O₅ Poids moléculaire: 447.48 PubChem CID: 137333453

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

AS2717638 is an oral active and selective lysophosphatidic acid receptor 5 (LPA5) antagonist, with an IC50 of 38 nM for hLPA5. AS2717638 also significantly improves PGE2-, PGF2α-, and AMPA-induced allodynia.

Specifications

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Antagonist of LPA 5 receptor

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528763144
• Sourires canoniques: CC1=CC2=C(C=C1)ON=C2N3C=C(C4=CC(=C(C=C4C3=O)OC)OC)C(=O)N5CCCCC5
• IUPAC Name: 6,7-dimethoxy-2-(5-methyl-1,2-benzoxazol-3-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one
• InChIKey: QRMYHYZQUGJBBX-UHFFFAOYSA-N
• INCHI: 1S/C25H25N3O5/c1-15-7-8-20-18(11-15)23(26-33-20)28-14-19(24(29)27-9-5-4-6-10-27)16-12-21(31-2)22(32-3)13-17(16)25(28)30/h7-8,11-14H,4-6,9-10H2,1-3H3
• PubChem CID: 137333453
• Termes d'entrée MeSH: 6,7-dimethoxy-2-(5-methyl-1,2-benzoxazol-3-yl)-4-(piperidin-1-ylcarbonyl)isoquinolin-1(2H)-one;AS2717638
• Poids moléculaire: 447.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Pyridinecarboxylic acids and derivatives N-acylpiperidines Benzisoxazoles Anisoles Pyridinones Alkyl aryl ethers Vinylogous amides Tertiary carboxylic acid amides Isoxazoles Heteroaromatic compounds Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Pyridine carboxylic acid or derivatives - N-acyl-piperidine - Benzisoxazole - Anisole - Pyridinone - Alkyl aryl ether - Benzenoid - Pyridine - Piperidine - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Isoxazole - Azole - Lactam - Carboxamide group - Oxacycle - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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

Cibles associées (humaines)

LPAR5 Tchem Lysophosphatidic acid receptor 5 (1 Activities)

Discover Target: LPAR5

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

Propriétés chimiques et physiques

• Solubilité: DMSO: 54mg/mL (120.7mM),Need ultrasonic
• Poids moléculaire: 447.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 447.179 Da
• Monoisotopic Mass: 447.179 Da
• Topological Polar Surface Area: 85.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 782.000
• 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