DY131 - Moligand™, ≥98% , Agonist of Estrogen-related receptor-β;Agonist of Estrogen-related receptor-γ, CAS No.95167-41-2, Agonist of Estrogen-related receptor-β;Agonist of Estrogen-related receptor-γ

CAS: 95167-41-2 Cat. No.: D126355 Molecular Weight: 311.38 EC Number: 635-641-0

GRADE & PURITY Moligand™, ≥98%

Synonyms

DTXSID00176875 | EN300-1700019 | N'-((1E)-(4-(diethylamino)phenyl)methylene)-4-hydroxybenzohydrazide | DY131 | N'-{[4-(diethylamino)phenyl]methylidene}-4-hydroxybenzohydrazide | Aminotris(methylenephoshonic acid) pentasodium salt | Z49615781 | AC-35431 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

DY131(GSK 9089) is a novel selective agonist of ERRβ and ERRγ; displays minimal activity at ERRα, ERα and ERβ at concentrations up to 30 μM.
A novel selective agonist at ERRβ and ERRγ

Specifications

Synonyms

DTXSID00176875 | EN300-1700019 | N'-((1E)-(4-(diethylamino)phenyl)methylene)-4-hydroxybenzohydrazide | DY131 | N'-{[4-(diethylamino)phenyl]methylidene}-4-hydroxybenzohydrazide | Aminotris(methylenephoshonic acid) pentasodium salt | Z49615781 | AC-35431 |

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Novel selective agonist at estrogen-related receptors ERRβand ERRγ. Displays minimal activity at ERRα, ERαand ERβat concentrations up to 30μM.

Storage

Store at 2-8°C

Shipped In

Wet ice

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-related receptor-β;Agonist of Estrogen-related receptor-γ

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504763898
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763898
• Canonical Smiles: CCN(CC)C1=CC=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)O
• IUPAC Name: N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-hydroxybenzamide
• InChIKey: WLKOCYWYAWBGKY-CPNJWEJPSA-N
• INCHI: 1S/C18H21N3O2/c1-3-21(4-2)16-9-5-14(6-10-16)13-19-20-18(23)15-7-11-17(22)12-8-15/h5-13,22H,3-4H2,1-2H3,(H,20,23)/b19-13+
• Isomeric SMILES: CCN(CC)C1=CC=C(C=C1)/C=N/NC(=O)C2=CC=C(C=C2)O
• Molecular Weight: 311.38
• Reaxy-Rn: 2765110
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2765110&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Amino acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Tertiary amine - Amino acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• 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)

ESRRB Tchem Steroid hormone receptor ERR2 (0 Activities)

Discover Target: ESRRB

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

ESRRG Tchem Estrogen-related receptor gamma (1 Activities)

Discover Target: ESRRG

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

ESRRG Tchem Estrogen-related receptor gamma (587 Activities)

Discover Target: ESRRG

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

CASP1 Tchem Caspase-1 (6235 Activities)

Discover Target: CASP1

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

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:ethanol, Max Conc. mg/mL: 3.11, Max Conc. mM: 10; Solvent:DMSO, Max Conc. mg/mL: 31.14, Max Conc. mM: 100
• Refractive Index: 1.57
• Molecular Weight: 311.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 311.163 Da
• Monoisotopic Mass: 311.163 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 380.000
• 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