PHTPP - Moligand™, 10mM in DMSO , Antagonist of Estrogen receptor-β, CAS No.805239-56-9, Antagonist of Estrogen receptor-β

CAS: 805239-56-9 Cat. No.: P426086 Formule: C₂₀H₁₁F₆N₃O Poids moléculaire: 423.31 Numéro CE: 110-024-4 PubChem CID: 11201035

QUALITÉ & PURETÉ Moligand™, 10mM in DMSO

Synonyms

4-(2-Phenyl-5,7-bis-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-phenol|Pyrazolo[1,5-a]pyrimidine, 2a|PHTPP|4-[2-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]-pyrimidin-3-yl]phenol|4-[2-PHENYL-5,7-BIS(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDIN-3-YL]PHENOL|4-(2-phenyl-5,7-bis(trifluoromethyl)pyrazolo(1,5-a)pyrimidin-3-yl)phenol|4-(2-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol|Phenol, 4-(2-phenyl-5,7-bis(trifluoromethyl)pyrazolo(1,5-a)pyrimidin-3-yl)-|3-chloro-6-fluoro-benzothiophene-2-carboxylate

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

Store at Room Temperature. Store under desiccating conditions. The product can be stored for up to 12 months.

Spécifications

Synonymes

4-(2-Phenyl-5,7-bis-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-phenol | Pyrazolo[1,5-a]pyrimidine, 2a | PHTPP | 4-[2-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]-pyrimidin-3-yl]phenol | 4-[2-PHENYL-5,7-BIS(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDIN-3-YL]PHENOL | 4-(2-phenyl-5,7-bis(trifluoromethyl)pyrazolo(1,5-a)pyrimidin-3-yl)phenol Afficher plus

Spécifications et pureté

Moligand™, 10mM in DMSO

Mécanismes biochimiques et physiologiques

Selective ERβ antagonist. Enhances cell growth. Impairs Nrf2 activation. Shows antiestrogenic effects in vivo.

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 receptor-β

Noms et identifiants

Pubchem Sid

528766638

Sourires canoniques

C1=CC=C(C=C1)C2=NN3C(=CC(=NC3=C2C4=CC=C(C=C4)O)C(F)(F)F)C(F)(F)F

IUPAC Name

4-[2-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol

InChIKey

AEZPAUSGTAHLOQ-UHFFFAOYSA-N

INCHI

1S/C20H11F6N3O/c21-19(22,23)14-10-15(20(24,25)26)29-18(27-14)16(11-6-8-13(30)9-7-11)17(28-29)12-4-2-1-3-5-12/h1-10,30H

Isomères SMILES

C1=CC=C(C=C1)C2=NN3C(=CC(=NC3=C2C4=CC=C(C=C4)O)C(F)(F)F)C(F)(F)F

PubChem CID

11201035

Numéro ONU

2811

Groupe d'emballage

III

Poids moléculaire

423.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolo[1,5-a]pyrimidines 1-hydroxy-2-unsubstituted benzenoids Pyrimidines and pyrimidine derivatives Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Heteroaromatic compound - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole 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

Cibles associées (humaines)

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Cibles associées (non humaines)

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

ESR1 Estrogen receptor (4 Activities)

Discover Target: ESR1

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 423.300 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 423.081 Da
• Monoisotopic Mass: 423.081 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 586.000
• 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