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

CAS: 2114339-57-8 Cat. No.: S422566 Summenformel: C₃₁H₃₀Cl₂FNO₃ Molekulargewicht: 554.48 EG-Nummer: 864-547-4 PubChem CID: 130232326

GRADE & PURITY 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

Übersicht

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 

Specifications

Synonyme

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

Spezifikationen & Reinheit

10mM in DMSO

Biochemische und physiologische Mechanismen

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.

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

DEGRADER

Mechanismus der Wirkung

Estrogen receptor alpha degrader

Produkteigenschaften

• ALogP: 4.73
• Rotationsfähige Bindung: 8

Namen und Kennungen

• Pubchem Sid: 528767025
• Kanonisches Lächeln: 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
• Isomere 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
• Molekulargewicht: 554.48

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mg/ml) Maximale Löslichkeit: 100
• DMSO (mM) Maximale Löslichkeit: 180.34915596595
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 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