H3B-5942 - ≥98% , CAS No.2052128-15-9

CAS: 2052128-15-9 Cat. No.: H414151 Formule: C₃₁H₃₄N₄O₂ Poids moléculaire: 494.63

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

H3B-5942 is a selective and irreversibleestrogen receptorcovalent antagonist, inactivates both ERα WT and ERα mutation. The Ki values are 1 nM and 0.41 nM, respectively.

Targets

ERα (Y537S) ; ERα WT 0.41 nM(Ki); 1 nM(Ki)

In vitro

H3B-5942 covalently inactivates both wild-type and mutant ERα by targeting Cys530 and enforcing a unique antagonist conformation. Upon binding to ERα, H3B-5942 triggers global DNA binding of ERα to ERE-containing promoter and enhancer regions and induces a transcriptionally repressive conformation of ERα by evicting coactivators. H3B-5942 demonstrates potent antiproliferative activity in a panel of ERα^WT and ERα^MUT lines with GI50 values of 0.5, 2, and 30 nmol/L in the MCF7-Parental, MCF7-LTED-ERα^WT, and MCF7-LTED-ERα^Y537C lines, respectively. In the absence of E2, H3B-5942 shows no significant impact on ER-mediated transcription in the MCF7-Parental (endocrine therapy-sensitive) and MCF7-LTED-ERαY537C lines but does result in a 1.5-fold (P = 0.03) increase in the MCF7-LTED-ERα^WT line. In the presence of E2, H3B-5942 shows a significant dose-dependent decrease in ER-mediated transactivation in all cell lines tested.

In vivo

H3B-5942 demonstrates significant single-agent antitumor activity in xenograft models representing ERαWT and ERαY537S breast cancer.

Specifications

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

H3B-5942 is a selective and irreversible estrogen receptor covalent antagonist, inactivates both ERα WT and ERα mutation. The Ki values are 1 nM and 0.41 nM, respectively.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

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

Pureté

≥98%

Propriétés du produit

ALogP

5.374

hba_count

3

Nombre de HBD

2

Liaison rotative

11

Noms et identifiants

Pubchem Sid

504772999

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772999

Sourires canoniques

CCC(=C(C1=CC=C(C=C1)OCCNCC=CC(=O)N(C)C)C2=CC3=C(C=C2)NN=C3)C4=CC=CC=C4

IUPAC Name

(E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide

InChIKey

BYAUIDXIQATDBT-GIHLFXONSA-N

INCHI

1S/C31H34N4O2/c1-4-28(23-9-6-5-7-10-23)31(25-14-17-29-26(21-25)22-33-34-29)24-12-15-27(16-13-24)37-20-19-32-18-8-11-30(36)35(2)3/h5-17,21-22,32H,4,18-20H2,1-3H3,(H,33,34)/b11-8+,31-28+

Poids moléculaire

494.63

Reaxy-Rn

41100272

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41100272&ln=

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 99 mg/mL (200.14 mM); Ethanol: 13 mg/mL (26.28 mM); Water: Insoluble
• DMSO (mg/mL) Solubilité maximale: 99
• DMSO (mM) Solubilité maximale: 200.149606776783
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 494.600 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 494.268 Da
• Monoisotopic Mass: 494.268 Da
• Topological Polar Surface Area: 70.300 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 765.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2052128-15-9, the molecular formula is C31H34N4O2, and the molecular weight is 494.63 g/mol. InChIKey BYAUIDXIQATDBT-GIHLFXONSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.