XCT 790 - Moligand™, 10mM in DMSO , Antagonist of Estrogen-related receptor-α, CAS No.725247-18-7, Antagonist of Estrogen-related receptor-α

CAS: 725247-18-7 Cat. No.: X425676 Formule: C₂₃H₁₃F₉N₄O₃S Poids moléculaire: 596.42 Numéro CE: 635-221-7 PubChem CID: 6918788

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

XCT790|725247-18-7|XCT 790|XCT-790|3-[4-(2,4-Bis-trifluoromethylbenzyloxy)-3-methoxyphenyl]-2-cyano-N-(5-trifluoromethyl-1,3,4-thiadiazol-2-yl)acrylamide|A4CE428LGJ|CHEMBL189753|796844-24-1|CHEBI:79999|(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

application：

XCT790 has been used:

as an estrogen-related receptor (ERR)α inverse agonist in C2C12 myotubes

as an estrogen-related receptor (ERR)α inverse agonist to elucidate decidualization functionality of ERRα in endometrial embryonic stem cells

as an autophagy inducer in human neuroblastoma SH-SY5Y and HeLa cell lines

Specifications

Synonymes

XCT790 | 725247-18-7 | XCT 790 | XCT-790 | 3-[4-(2,4-Bis-trifluoromethylbenzyloxy)-3-methoxyphenyl]-2-cyano-N-(5-trifluoromethyl-1,3,4-thiadiazol-2-yl)acrylamide | A4CE428LGJ | CHEMBL189753 | 796844-24-1 | CHEBI:79999 | (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-

Spécifications et pureté

Moligand™, 10mM in DMSO

Mécanismes biochimiques et physiologiques

Selective ERRαinverse agonist (IC50= ~400 nM). Displays no antagonist activity at ERRγor ERαat concentrations below 10μM. Interferes with PPARγcoactivator-1α(PGC-1α)/ERRα-dependent signaling: inhibits PGC-1αinduction of ERRαand MAO-B gene expression and d

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Antagonist of Estrogen-related receptor-α

Noms et identifiants

Pubchem Sid

528768491

Sourires canoniques

COC1=C(C=CC(=C1)C=C(C#N)C(=O)NC2=NN=C(S2)C(F)(F)F)OCC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F

IUPAC Name

(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

InChIKey

HQFNFOOGGLSBBT-AWNIVKPZSA-N

INCHI

1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)/b13-6+

Isomères SMILES

COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)NC2=NN=C(S2)C(F)(F)F)OCC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F

PubChem CID

6918788

Poids moléculaire

596.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Cinnamic acids and derivatives
      • Subclass Cinnamic acid amides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Cinnamic acid amides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid amides
• Alternative Parents: Trifluoromethylbenzenes Phenoxy compounds Anisoles N-arylamides Methoxybenzenes Alkyl aryl ethers Thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Nitriles Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid amide - Trifluoromethylbenzene - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - N-arylamide - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiadiazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Ether - Carbonitrile - Nitrile - Organoheterocyclic compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• External Descriptors: cinnamamides

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

Cibles associées (humaines)

ESRRA Tchem Steroid hormone receptor ERR1 (1 Activities)

Discover Target: ESRRA

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

Discover Target: DRD1

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

ESRRA Tchem Estrogen-related receptor alpha (573 Activities)

Discover Target: ESRRA

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

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

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

U2OS (164939 Activities)

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HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)

Discover Target: USP2

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

NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

Discover Target: NPC1

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

RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

Discover Target: RAB9A

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)

Discover Target: HSPA5

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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

RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

Discover Target: RGS4

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

HEK-293T (167025 Activities)

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Cibles associées (non humaines)

polC DNA polymerase III (243 Activities)

Discover Target: polC

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

Saccharomyces cerevisiae (19171 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

pfk 6-phospho-1-fructokinase (7870 Activities)

Discover Target: pfk

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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Phosphoglycerate kinase, glycosomal (2184 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 596.400 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 7
• Exact Mass: 596.056 Da
• Monoisotopic Mass: 596.056 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 966.000
• 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