L-796449 - Moligand™ , Agonist of Peroxisome proliferator-activated receptor-β/δ;Agonist of Peroxisome proliferator-activated receptor-γ, CAS No.194608-80-5, Agonist of Peroxisome proliferator-activated receptor-β/δ;Agonist of Peroxisome proliferator-activated receptor-γ

CAS: 194608-80-5 Cat. No.: L611420 PubChem CID: 9891946

GRADE & PURITY Moligand™

Synonyms

AKOS040748712 | O937X0Z5EM | Q27078434 | {3-Chloro-4-[3-(3-phenyl-7-propyl-benzofuran-6-yloxy)-propylsulfanyl]-phenyl}-acetic acid | L 796449 | L796449 | L-796449 | BDBM50085040 | 3-chloro-4-(3-(3-phenyl-7-propylbenzofuran-6-yloxy)propylthio)-phenylacetic

Storage

Room temperature

Specifications

Synonyms

AKOS040748712 | O937X0Z5EM | Q27078434 | {3-Chloro-4-[3-(3-phenyl-7-propyl-benzofuran-6-yloxy)-propylsulfanyl]-phenyl}-acetic acid | L 796449 | L796449 | L-796449 | BDBM50085040 | 3-chloro-4-(3-(3-phenyl-7-propylbenzofuran-6-yloxy)propylthio)-phenylacetic

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

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

Names and Identifiers

• Canonical Smiles: CCCc1c(OCCCSc2ccc(cc2Cl)CC(=O)O)ccc2c1occ2c1ccccc1
• IUPAC Name: 2-[3-chloro-4-[3-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetic acid
• InChIKey: KAPDPGZDHUCILF-UHFFFAOYSA-N
• INCHI: 1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
• Isomeric SMILES: CCCC1=C(C=CC2=C1OC=C2C3=CC=CC=C3)OCCCSC4=C(C=C(C=C4)CC(=O)O)Cl
• PubChem CID: 9891946

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Phenylbenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Phenylbenzofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzofurans
• Alternative Parents: Thiophenol ethers Phenol ethers Alkyl aryl ethers Alkylarylthioethers Chlorobenzenes Aryl chlorides Furans Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organochlorides Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzofuran - Aryl thioether - Thiophenol ether - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Furan - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Sulfenyl compound - Ether - Thioether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organosulfur compound - Organohalogen compound - Organochloride - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.
• 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 (4 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 (6 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 (6 Activities)

Discover Target: PPARG

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

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

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

Mus musculus (284745 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: 495.000 g/mol
• XLogP3: 7.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 494.132 Da
• Monoisotopic Mass: 494.132 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 628.000
• 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