AC 186 - Moligand™, ≥98% , Agonist of Estrogen receptor-α;Agonist of Estrogen receptor-β, CAS No.1421854-16-1, Agonist of Estrogen receptor-α;Agonist of Estrogen receptor-β

CAS: 1421854-16-1 Cat. No.: A288374 Molecular Weight: 306.32

GRADE & PURITY Moligand™, ≥98%

Synonyms

AC-186

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

product description：

AC-186 is a non-steroidal estrogen receptor β (ERβ) agonist (EC50 = 6 nM in a functional assay).1 It is selective for ERβ over ERα (EC50 = 5,000 nM). AC-186 (10 mg/kg) reduces dopaminergic neuronal loss in the substantia nigra, improves novel object recognition, and improves motor performance in male, but not female, rats in a model of Parkinson’s disease induced by 6-OHDA (Item No. 25330). It reduces tactile allodynia in male, but not female or female ovariectomized, rats in a model of spinal nerve ligation-induced neuropathic pain.2 AC-186 (10 and 30 mg/kg) also reduces tactile allodynia in male rats in a model of neuropathic pain induced by paclitaxel.

Specifications

Synonyms

AC-186

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent and selective ERβagonist (EC50values are 6 and 5000 nM for ERβand ERαrespectively). Exhibits gender selective neuroprotective effects in a male rat model of Parkinson's disease. Decreases Aβlevels in combination with ACP-105 in a rat model of Alzhe

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of Estrogen receptor-α;Agonist of Estrogen receptor-β

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC(CCC1(C2=CC=C(C=C2)O)C3=CC=CC=C3F)(F)F
• IUPAC Name: 4-[4,4-difluoro-1-(2-fluorophenyl)cyclohexyl]phenol
• InChIKey: HSMUKSLNDJOZQG-UHFFFAOYSA-N
• INCHI: 1S/C18H17F3O/c19-16-4-2-1-3-15(16)17(9-11-18(20,21)12-10-17)13-5-7-14(22)8-6-13/h1-8,22H,9-12H2
• Isomeric SMILES: C1CC(CCC1(C2=CC=C(C=C2)O)C3=CC=CC=C3F)(F)F
• Molecular Weight: 306.32
• Reaxy-Rn: 23309173
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23309173&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Cyclohexylphenols Fluorobenzenes Cyclohexyl halides 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Cyclohexylphenol - 1-hydroxy-2-unsubstituted benzenoid - Cyclohexyl halide - Phenol - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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 (1 Activities)

Discover Target: ESR1

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

ESR2 Tclin Estrogen receptor beta (1 Activities)

Discover Target: ESR2

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 30.63, Max Conc. mM: 100; Soluble in methanol
• Molecular Weight: 306.300 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 306.123 Da
• Monoisotopic Mass: 306.123 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 367.000
• 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