LY293111 - Moligand™, 10mM in DMSO , CAS No.161172-51-6

CAS: 161172-51-6 Cat. No.: L339608 Molecular Weight: 544.6

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

PDSP1_001237 | HY-114750 | LY 293111 | 2-[2-Propyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid | Etalocib [USAN:INN] | Etalocib (USAN) | LY293111 | VML295LY293111 | SCHEMBL1649516 | LY 293111; VML 295 | L001468

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

LY293111 is a potent antagonist of leukotrine B4 repector (BLT|1|) which inhibits the specific binding of radiolabeled-LTB|4|to this receptor (IC|50|= 17.6 nM). This further prevents LTB|4|-induced chemotaxis of neutrophils (IC|50|= 6.3 nM). Additional|in vitro|studies have shown that LY293111 inhibits growth of MiaPaCa-2 and AsPC-1 cell lines and subcutaneous xenografts by inducing apoptosis and S-phase arrest.

Specifications

Synonyms

PDSP1_001237 | HY-114750 | LY 293111 | 2-[2-Propyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid | Etalocib [USAN:INN] | Etalocib (USAN) | LY293111 | VML295LY293111 | SCHEMBL1649516 | LY 293111; VML 295 | L001468

Specifications & Purity

Moligand™, 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CCCC1=C(C=CC=C1OC2=CC=CC=C2C(=O)O)OCCCOC3=CC(=C(C=C3CC)C4=CC=C(C=C4)F)O
• IUPAC Name: 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
• InChIKey: YFIZRWPXUYFCSN-UHFFFAOYSA-N
• INCHI: 1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)
• Isomeric SMILES: CCCC1=C(C=CC=C1OC2=CC=CC=C2C(=O)O)OCCCOC3=CC(=C(C=C3CC)C4=CC=C(C=C4)F)O
• UN Number: 1231
• Packing Group: II
• Molecular Weight: 544.6
• Reaxy-Rn: 7400417
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7400417&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Biphenyls and derivatives Diarylethers Phenylpropanes Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Fluorobenzenes Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Biphenyl - Diaryl ether - Benzoic acid or derivatives - Benzoic acid - Phenylpropane - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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)

LTB4R Tchem Leukotriene B4 receptor 1 (2 Activities)

Discover Target: LTB4R

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

Homo sapiens (32628 Activities)

Explore this target

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

Associated Targets(non-human)

Cavia porcellus (23802 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

• Solubility: Soluble in water, ethanol, DMF and DMSO
• Boil Point(°C): 57° C
• Molecular Weight: 544.600 g/mol
• XLogP3: 8.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 13
• Exact Mass: 544.226 Da
• Monoisotopic Mass: 544.226 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 742.000
• 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