GW 9578 - Moligand™, A solution in methyl acetate , Agonist of Peroxisome proliferator-activated receptor-α;Agonist of Peroxisome proliferator-activated receptor-β/δ;Agonist of Peroxisome proliferator-activated receptor-γ, CAS No.247923-29-1, Agonist of Peroxisome proliferator-activated receptor-α;Agonist of Peroxisome proliferator-activated receptor-β/δ;Agonist of Peroxisome proliferator-activated receptor-γ

CAS: 247923-29-1 Cat. No.: G348055 Molecular Weight: 492.6

GRADE & PURITY Moligand™, A solution in methyl acetate

Synonyms

J-015674 | H32ABL87X4 | GW 9578 | AKOS040748513 | DTXSID10179493 | UNII-H32ABL87X4 | GTPL2673 | 2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid | GSK9578 | Q27077961 | 2- [[4- [2- [[[(2, 4- difluorophenyl)am

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

GW 9578 is a potent agonist of PPARα that activates the murine and human receptors with EC|50|values of 0.005 and 0.05 μM, respectively. GW 9578 is highly selective for PPARα compared to PPARγ and PPARβ. GW 9578 is a potent lipid lowering agent.

Specifications

Synonyms

J-015674 | H32ABL87X4 | GW 9578 | AKOS040748513 | DTXSID10179493 | UNII-H32ABL87X4 | GTPL2673 | 2-[4-[2-[(2, 4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid | GSK9578 | Q27077961 | 2- [[4- [2- [[[(2, 4- difluorophenyl)am

Specifications & Purity

Moligand™, A solution in methyl acetate

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 Peroxisome proliferator-activated receptor-α;Agonist of Peroxisome proliferator-activated receptor-β/δ;Agonist of Peroxisome proliferator-activated receptor-γ

Names and Identifiers

• Canonical Smiles: CCCCCCCN(CCC1=CC=C(C=C1)SC(C)(C)C(=O)O)C(=O)NC2=C(C=C(C=C2)F)F
• IUPAC Name: 2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid
• InChIKey: KYQNYMXQHLMADB-UHFFFAOYSA-N
• INCHI: 1S/C26H34F2N2O3S/c1-4-5-6-7-8-16-30(25(33)29-23-14-11-20(27)18-22(23)28)17-15-19-9-12-21(13-10-19)34-26(2,3)24(31)32/h9-14,18H,4-8,15-17H2,1-3H3,(H,29,33)(H,31,32)
• Isomeric SMILES: CCCCCCCN(CCC1=CC=C(C=C1)SC(C)(C)C(=O)O)C(=O)NC2=C(C=C(C=C2)F)F
• UN Number: 1231
• Packing Group: II
• Molecular Weight: 492.6
• Reaxy-Rn: 8454853
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8454853&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Thiophenol ethers Fluorobenzenes Alkylarylthioethers Aryl fluorides Ureas Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Aryl thioether - Thiophenol ether - Fluorobenzene - Halobenzene - Alkylarylthioether - Aryl fluoride - Aryl halide - Urea - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Sulfenyl compound - Thioether - Organohalogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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)

PPARA Tclin Peroxisome proliferator-activated receptor alpha (7 Activities)

Discover Target: PPARA

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

PPARD Tchem Peroxisome proliferator-activated receptor delta (1 Activities)

Discover Target: PPARD

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (1 Activities)

Discover Target: PPARG

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

Discover Target: PPARA

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Cricetinae gen. sp. (3197 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

• Boil Point(°C): 57° C
• Molecular Weight: 492.600 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 13
• Exact Mass: 492.226 Da
• Monoisotopic Mass: 492.226 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 629.000
• 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