PDM 2 - 10mM in DMSO , CAS No.688348-25-6

CAS: 688348-25-6 Cat. No.: P425521 Formula: C₁₄H₉Cl₃ Molecular Weight: 283.6 PubChem CID: 9838722

GRADE & PURITY 10mM in DMSO

Synonyms

1,3-dichloro-5-[(1E)-2-(4-chlorophenyl)ethenyl]-benzene

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

PDM 2 is an analog of resveratrol acting as a potent and selective Aryl Hydrocarbon Receptor (Ah Receptor, AhR) antagonist. The Ah Receptor is a ligand-dependent intracellular transcription factor whose ligands include some of the most infamous xenobiotics, including dioxin, benzo[a]pyrene, and numerous polyaromatics from soot and coal tar.

Specifications

Synonyms

1,3-dichloro-5-[(1E)-2-(4-chlorophenyl)ethenyl]-benzene

Specifications & Purity

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.

Action Type

ANTAGONIST

Product Properties

• Ki Data: Ah Receptor: Ki= 1.2 nM (European rabbit)

Names and Identifiers

• Pubchem Sid: 528766565
• Canonical Smiles: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)Cl)Cl)Cl
• IUPAC Name: 1,3-dichloro-5-[(E)-2-(4-chlorophenyl)ethenyl]benzene
• InChIKey: JMYNPQVCVQVODQ-OWOJBTEDSA-N
• INCHI: 1S/C14H9Cl3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9H/b2-1+
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)Cl)Cl)Cl
• PubChem CID: 9838722
• Molecular Weight: 283.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Styrenes Dichlorobenzenes Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Styrene - 1,3-dichlorobenzene - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

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

MCF7 (126967 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

T47D (39041 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

• Refractive Index: n20D1.68 (Predicted)
• Boil Point(°C): ~394.2° C at 760 mmHg (Predicted)
• Melt Point(°C): 111.66° C (Predicted)
• Molecular Weight: 283.600 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 281.977 Da
• Monoisotopic Mass: 281.977 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 246.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Tianju Zhu, Jiao Song, Xiaoling Zhou, Yuqin Liu.  (2024)  Preparation, characterization and application of a composite bioflocculant.  ENVIRONMENTAL TECHNOLOGY,      [PMID:38252775] [10.1080/09593330.2024.2304659]