(E)-3-[3-chloro-4-[3-(3,5-dimethyl-1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid - Moligand™ , SHP, CAS No.E608638, SHP

CAS: E608638 Cat. No.: E608638 PubChem CID: 23577110

GRADE & PURITY Moligand™

Synonyms

3-Cl-AHPC analogue 10 | compound 10

Storage

Room temperature

Specifications

Synonyms

3-Cl-AHPC analogue 10 | compound 10

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Mechanism of action

SHP

Names and Identifiers

• Canonical Smiles: OC(=O)/C=C/c1ccc(c(c1)Cl)c1ccc(c(c1)C12CC3CC(C2)(CC(C1)(C3)C)C)O
• IUPAC Name: (E)-3-[3-chloro-4-[3-(3,5-dimethyl-1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
• InChIKey: DIXYWCRPNNUEHU-XBXARRHUSA-N
• INCHI: 1S/C27H29ClO3/c1-25-11-18-12-26(2,14-25)16-27(13-18,15-25)21-10-19(5-7-23(21)29)20-6-3-17(9-22(20)28)4-8-24(30)31/h3-10,18,29H,11-16H2,1-2H3,(H,30,31)/b8-4+
• Isomeric SMILES: CC12CC3CC(C1)(CC(C3)(C2)C4=C(C=CC(=C4)C5=C(C=C(C=C5)/C=C/C(=O)O)Cl)O)C
• PubChem CID: 23577110

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: Cyclohexylphenols Cinnamic acids Styrenes Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Chlorinated biphenyl - Cyclohexylphenol - Cinnamic acid - Cinnamic acid or derivatives - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Aryl halide - Aryl chloride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
• 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)

NR0B2 Tchem Nuclear receptor subfamily 0 group B member 2 (1 Activities)

Discover Target: NR0B2

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

PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)

Discover Target: PTPN11

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

DU-145 (51482 Activities)

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KG-1 (867 Activities)

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MDA-MB-231 (73002 Activities)

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Mechanisms of Action