AC 55541 - Moligand™, ≥98% , Agonist of PAR2, CAS No.916170-19-9, Agonist of PAR2

CAS: 916170-19-9 Cat. No.: A275204 Formule: C₂₅H₂₀BrN₅O₃ Poids moléculaire: 518.4 PubChem CID: 9589606

GRADE & PURITY Moligand™, ≥98%

Synonyms

SCHEMBL5063305 | AC55541 | AC-55541 | AKOS024457586 | N-[2-[(2E)-2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide | (E)-N-(2-(2-(1-(3-bromophenyl)ethylidene)hydrazinyl)-2-oxo-1-(4-oxo-3,4-dihydrophthalazin-1-yl)

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Shipped at 4°C. Store at -20°C. Store In the Dark. Store under desiccating conditions.

Specifications

Synonymes

SCHEMBL5063305 | AC55541 | AC-55541 | AKOS024457586 | N-[2-[(2E)-2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide | (E)-N-(2-(2-(1-(3-bromophenyl)ethylidene)hydrazinyl)-2-oxo-1-(4-oxo-3,4-dihydrophthalazin-1-yl)

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

Potent, selective protease-activated receptor 2 (PAR 2 ) agonist that displays no activity at other PAR subtypes or at over 30 other receptors involved in nociception and inflammation.

Conditions de stockage de stockage

Protected from light,Store at -20°C,Desiccated

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

AGONIST

Mécanisme d'action

Agonist of PAR2

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528763016
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528763016
• Sourires canoniques: CC(=NNC(=O)C(C1=NNC(=O)C2=CC=CC=C21)NC(=O)C3=CC=CC=C3)C4=CC(=CC=C4)Br
• IUPAC Name: N-[2-[(2E)-2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• InChIKey: UCUHFWIFSHROPY-RWPZCVJISA-N
• INCHI: 1S/C25H20BrN5O3/c1-15(17-10-7-11-18(26)14-17)28-31-25(34)22(27-23(32)16-8-3-2-4-9-16)21-19-12-5-6-13-20(19)24(33)30-29-21/h2-14,22H,1H3,(H,27,32)(H,30,33)(H,31,34)/b28-15+
• Isomères SMILES: C/C(=N\NC(=O)C(C1=NNC(=O)C2=CC=CC=C21)NC(=O)C3=CC=CC=C3)/C4=CC(=CC=C4)Br
• CAS alternatif: 916170-19-9
• PubChem CID: 9589606
• Poids moléculaire: 518.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Phthalazinones Benzoyl derivatives Pyridazinones Bromobenzenes Aryl bromides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Phthalazinone - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Phthalazine - Benzoyl - Halobenzene - Bromobenzene - Pyridazinone - Aryl bromide - Aryl halide - Pyridazine - Heteroaromatic compound - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organohalogen compound - Organobromide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in DMSO to 50 mM
• Poids moléculaire: 518.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 517.075 Da
• Monoisotopic Mass: 517.075 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 838.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1