GRADE & PURITY 10mM in DMSO

Synonyms

3,3'-[(4-Chlorophenyl)methylene]bis[1H-indole]

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

3, 3'-[(4-Chlorophenyl)methylene]bis[1H-indole]

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Nurr1 activator. Inhibits NF-κB and cytokine expression in microglial cells by stabilizing nuclear corepressor proteins, which reduces binding of p65 to inflammatory gene promoters. Neuroprotective in a mouse Parkinson's disease model. Orally bioavailabl

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.

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)C(C3=CC=C(C=C3)Cl)C4=CNC5=CC=CC=C54
• IUPAC Name: 3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-1H-indole
• InChIKey: LTLRXTDMXOFBDW-UHFFFAOYSA-N
• INCHI: 1S/C23H17ClN2/c24-16-11-9-15(10-12-16)23(19-13-25-21-7-3-1-5-17(19)21)20-14-26-22-8-4-2-6-18(20)22/h1-14,23,25-26H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)C(C3=CC=C(C=C3)Cl)C4=CNC5=CC=CC=C54
• Molecular Weight: 356.85
• Reaxy-Rn: 7654239
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7654239&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Chlorobenzenes Substituted pyrroles Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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)

FFAR1 Tchem Free fatty acid receptor 1 (4763 Activities)

Discover Target: FFAR1

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

FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)

Discover Target: FFAR4

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NR4A2 Tchem Nuclear receptor subfamily 4 group A member 2 (460 Activities)

Discover Target: NR4A2

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HEK-293T (167025 Activities)

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GPR84 Tchem G-protein coupled receptor 84 (1284 Activities)

Discover Target: GPR84

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Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)

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Mycobacterium intracellulare (1532 Activities)

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Aspergillus fumigatus (16427 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Leishmania donovani (89745 Activities)

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PC-12 (7051 Activities)

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Vero (26788 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 356.800 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 356.108 Da
• Monoisotopic Mass: 356.108 Da
• Topological Polar Surface Area: 31.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 443.000
• 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