ERB-196 - ≥99% , CAS No.550997-55-2

CAS: 550997-55-2 Cat. No.: E648010 Molecular Weight: 279.27 PubChem CID: 6102691

GRADE & PURITY ≥99%

Synonyms

3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE | Q27095781 | AKOS030618425 | SCHEMBL3162505 | 1-Naphthalenecarbonitrile, 3-(3-fluoro-4-hydroxyphenyl)-7-hydroxy- | 3-(3-Fluoro-4-hydroxyphenyl)-7-hydroxy-1-naphthalenecarbonitrile | WAY202196 | WAY-

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

ERB-196 is a nonsteroidal selective estrogen receptor-β ( ERβ ) agonist.

In Vivo

ERB-196 is a nonsteroidal selective estrogen receptor-β (ERβ) agonist. ERB-196 significantly reduces histopathologic evidence of injury to the gastrointestinal mucosal surface (0.7±0.1 vs. 2.3±0.2 for control; p<0.05). The mucosal mass of 10-cm segments of small bowel mucosa shows better preservation of mucosal mass than control treatment (63±20 [ERB-196] vs. 31±24 [control]), but this difference fails to reach statistical significance (p<0.06). The administration of ERB-196 is highly effective in the prevention of lethality. Consistent with the neutropenic rat model, ERB-196 significantly increases survival when compare with vehicle control . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:ERβ

Specifications

Synonyms

3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE | Q27095781 | AKOS030618425 | SCHEMBL3162505 | 1-Naphthalenecarbonitrile, 3-(3-fluoro-4-hydroxyphenyl)-7-hydroxy- | 3-(3-Fluoro-4-hydroxyphenyl)-7-hydroxy-1-naphthalenecarbonitrile | WAY202196 | WAY-

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

ERB-196 is a nonsteroidal selective estrogen receptor-β ( ERβ ) agonist.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

AGONIST

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC2=C(C=C(C=C21)C3=CC(=C(C=C3)O)F)C#N)O
• IUPAC Name: 3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile
• InChIKey: NSSOSHDCWCMNDM-UHFFFAOYSA-N
• INCHI: 1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H
• Isomeric SMILES: C1=CC(=CC2=C(C=C(C=C21)C3=CC(=C(C=C3)O)F)C#N)O
• Alternate CAS: 550997-55-2
• PubChem CID: 6102691
• MeSH Entry Terms: 3-(3-fluoro-4-hydroxyphenyl)-7-hydroxy-1-naphthonitrile;WAY 202196;WAY-202196;WAY202196
• Molecular Weight: 279.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Phenylnaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Phenylnaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylnaphthalenes
• Alternative Parents: Naphthols and derivatives O-fluorophenols Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Nitriles Organopnictogen compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenylnaphthalene - 2-naphthol - 2-halophenol - 2-fluorophenol - Fluorobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl halide - Aryl fluoride - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl 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)

ESR2 Tclin Estrogen receptor beta (1 Activities)

Discover Target: ESR2

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

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

ESR2 Tclin Estrogen receptor beta (9272 Activities)

Discover Target: ESR2

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

Associated Targets(non-human)

Rattus norvegicus (775804 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

• Solubility: Ethanol : 16 mg/mL (57.29 mM; Need ultrasonic)
• Molecular Weight: 279.260 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 279.07 Da
• Monoisotopic Mass: 279.07 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 420.000
• 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