4′-[[(1-oxopentyl)phenylamino]methyl]-[1,1′-biphenyl]-2-carboxylic acid - Moligand™ , Agonist of BLT 2 receptor, CAS No.862891-27-8, Agonist of BLT 2 receptor

CAS: 862891-27-8 Cat. No.: O353431 Molecular Weight: 387.47

GRADE & PURITY Moligand™

Synonyms

HY-122124 | 4'-{[Pentanoyl(phenyl)amino]methyl}[1,1'-biphenyl]-2-carboxylic acid | SCHEMBL3126345 | 4'-[[(1-oxopentyl)phenylamino]methyl]-[1,1'-biphenyl]-2-carboxylic acid | DTXSID40680163 | CHEBI:183836 | IUJTVDNJFPZYBL-UHFFFAOYSA-N | Q27075748 | 4'-[(N-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

4'-[[(1-oxopentyl)phenylamino]methyl]-[1,1'-biphenyl]-2-carboxylic acid is a selective, potent full agonist for BLT2 (EC|50|= 20 nM). It does not displace [3H]-LTB4 binding to BLT1 at concentrations >1 μM and activates BLT2 at significantly lower concentrations than LTB|4|(EC|50|= 170 nM). 4'-[[(1-oxopentyl)phenylamino]methyl]-[1,1'-biphenyl]-2-carboxylic acid increases intracellular calcium stores in a dose-dependent manner, and induces ERK phosphorylation in Chinese hamster ovary (CHO) cells expressing BLT2 with no effect on CHO cells expressing BLT1.

Specifications

Synonyms

HY-122124 | 4'-{[Pentanoyl(phenyl)amino]methyl}[1, 1'-biphenyl]-2-carboxylic acid | SCHEMBL3126345 | 4'-[[(1-oxopentyl)phenylamino]methyl]-[1, 1'-biphenyl]-2-carboxylic acid | DTXSID40680163 | CHEBI:183836 | IUJTVDNJFPZYBL-UHFFFAOYSA-N | Q27075748 | 4'-[(N-

Specifications & Purity

Moligand™

Storage

Store at -20°C

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 BLT 2 receptor

Names and Identifiers

• Canonical Smiles: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C(=O)O)C3=CC=CC=C3
• IUPAC Name: 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
• InChIKey: IUJTVDNJFPZYBL-UHFFFAOYSA-N
• INCHI: 1S/C25H25NO3/c1-2-3-13-24(27)26(21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(28)29/h4-12,14-17H,2-3,13,18H2,1H3,(H,28,29)
• Isomeric SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C(=O)O)C3=CC=CC=C3
• Molecular Weight: 387.47
• Reaxy-Rn: 12809370
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12809370&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzoic acids Anilides Benzoyl derivatives Tertiary carboxylic acid amides Tertiary amines Amino acids Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoic acid or derivatives - Benzoic acid - Anilide - Benzoyl - Tertiary carboxylic acid amide - Amino acid - Tertiary amine - Carboxamide group - Amino acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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)

LTB4R2 Tchem Leukotriene B4 receptor 2 (4 Activities)

Discover Target: LTB4R2

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

LTB4R Tchem Leukotriene B4 receptor 1 (1083 Activities)

Discover Target: LTB4R

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

LTB4R2 Tchem Leukotriene B4 receptor 2 (146 Activities)

Discover Target: LTB4R2

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

HCT-116 (91556 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 387.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 387.183 Da
• Monoisotopic Mass: 387.183 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 520.000
• 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