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

CAS: 916170-19-9 Cat. No.: A275204 Molecular Weight: 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

Overview

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

Specifications

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)

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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.

Storage

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

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

AGONIST

Mechanism of 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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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+
• Isomeric 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
• Alternate CAS: 916170-19-9
• PubChem CID: 9589606
• Molecular Weight: 518.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Associated Targets(Human)

F2RL1 Tchem Proteinase-activated receptor 2 (1 Activities)

Discover Target: F2RL1

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

F2R Tclin Proteinase-activated receptor 1 (1799 Activities)

Discover Target: F2R

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

F2RL3 Tchem Proteinase activated receptor 4 (1491 Activities)

Discover Target: F2RL3

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

F2RL2 Tbio Proteinase-activated receptor 3 (4 Activities)

Discover Target: F2RL2

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

F2RL1 Tchem Proteinase-activated receptor 2 (703 Activities)

Discover Target: F2RL1

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

Liver microsomes (16955 Activities)

Explore this target

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rattus norvegicus (775804 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 50 mM
• Molecular Weight: 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