SAR439859 - 10mM in DMSO , Estrogen receptor alpha degrader, CAS No.2114339-57-8, Estrogen receptor alpha degrader

CAS: 2114339-57-8 Cat. No.: S422566 分子式: C₃₁H₃₀Cl₂FNO₃ 分子量: 554.48 EC番号: 864-547-4 PubChem CID: 130232326

グレード＆純度 10mM in DMSO

Synonyms

AMCENESTRANT [WHO-DD] | AMCENESTRANT [JAN] | MS-30114 | WHO 11312 | AKOS040737414 | SCHEMBL19131426 | Amcenestrant [USAN] | Q66885452 | NSC-827675 | 6-(2,4-dichlorophenyl)-5-[4-[(3~{S})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{H}-ben

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Information

SAR439859 (compound 43d) is an orally available and nonsteroidal selectiveestrogen receptordegrader (SERD) with potential antineoplastic activity. SAR439859 is a potentestrogen receptor (ER)antagonist with EC50 of 0.2 nM for ERα degradation.

Targets

ERα (Cell-free assay) 0.2 nM(EC50)

In vitro

SAR439859 is a novel, orally bioavailable SERD with potent antagonist and degradation activities against both wild-type and mutant Y537S ER. Driven by its fluoropropyl pyrrolidinyl side chain, SAR439859 has demonstrated broader and superior ER antagonist and degrader activities across a large panel of ER+ cells, including inhibition of ER signaling and tumor cell growth.

In vivo

SAR439859 shows promising antitumor activity in breast cancer mice xenograft models. In vivo treatment with SAR439859 demonstrates significant tumor regression in ER+ breast cancer models, including MCF7-ESR1 wild-type and mutant-Y537S mouse tumors, and HCI013, a patient-derived tamoxifen-resistant xenograft tumor.

Cell Research(from reference)

Cell lines：LCC2 cells, MCF7 cells 

Concentrations：0.01-1000 nM 

Incubation Time：7 days, 4 hours 

仕様

同義語

AMCENESTRANT [WHO-DD] | AMCENESTRANT [JAN] | MS-30114 | WHO 11312 | AKOS040737414 | SCHEMBL19131426 | Amcenestrant [USAN] | Q66885452 | NSC-827675 | 6-(2,4-dichlorophenyl)-5-[4-[(3~{S})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{H}-ben

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

SAR439859 (compound 43d) is an orally available and nonsteroidal selective estrogen receptor degrader (SERD) with potential antineoplastic activity. SAR439859 is a potent estrogen receptor (ER) antagonist with EC50 of 0.2 nM for ERα degradation.

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

DEGRADER

作用メカニズム

Estrogen receptor alpha degrader

製品の性質

ALogP

4.73

回転可能な結合

8

名前と識別子

パブケム・シド

528767025

カノニカル・スマイル

C1CC2=C(C=CC(=C2)C(=O)O)C(=C(C1)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)OC5CCN(C5)CCCF

IUPAC Name

6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

InChIKey

KISZAGQTIXIVAR-VWLOTQADSA-N

INCHI

1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1

異性体SMILES

C1CC2=C(C=CC(=C2)C(=O)O)C(=C(C1)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)O[C@H]5CCN(C5)CCCF

PubChem CID

130232326

分子量

554.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Stilbenes Phenoxy compounds Phenol ethers Dichlorobenzenes Alkyl aryl ethers N-alkylpyrrolidines Aryl chlorides Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Stilbene - Phenoxy compound - Phenol ether - 1,3-dichlorobenzene - Halobenzene - Chlorobenzene - Alkyl aryl ether - Benzenoid - N-alkylpyrrolidine - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Pyrrolidine - Amino acid - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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

関連ターゲット（人間）

ESR1 Tclin Estrogen receptor (1 Activities)

Discover Target: ESR1

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

作用メカニズム

化学的性質と物理的性質

• DMSO（mg / mL） 最大溶解度: 100
• DMSO（mM） 最大溶解度: 180.34915596595
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 554.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 553.159 Da
• Monoisotopic Mass: 553.159 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 832.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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