Giredestrant - ≥98% , Estrogen receptor alpha degrader, CAS No.1953133-47-5, Estrogen receptor alpha degrader

CAS: 1953133-47-5 Cat. No.: G651429 Molecular Weight: 522.55 PubChem CID: 121410806

GRADE & PURITY ≥98%

Synonyms

Giredestrant [USAN] | NSC827275 | NSC-827275 | AKOS040733254 | FLUCICLOVINE (18F) [WHO-DD] | AC-37111 | GDC9545 | GDC-9545 | MS-29682 | AFIMOXIFENE, Z-ISOMER | EX-A3541 | 5AzadC | AT22918 | 3-((1R,3R)-1-(2,6-Difluoro-4-((1-(3-fluoropropyl)azetidin-3-yl)am

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Giredestrant (GDC-9545), a non-steroidal estrogen receptor (ER) ligand, is an orally active and selective ER antagonist. Giredestrant potently competes with Estradiol for binding and induces a conformational change within the ER ligand binding domain. Giredestrant has anti-tumor activity

Specifications

Synonyms

Giredestrant [USAN] | NSC827275 | NSC-827275 | AKOS040733254 | FLUCICLOVINE (18F) [WHO-DD] | AC-37111 | GDC9545 | GDC-9545 | MS-29682 | AFIMOXIFENE, Z-ISOMER | EX-A3541 | 5AzadC | AT22918 | 3-((1R, 3R)-1-(2, 6-Difluoro-4-((1-(3-fluoropropyl)azetidin-3-yl)am

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Giredestrant (GDC-9545), a non-steroidal estrogen receptor (ER) ligand, is an orally active and selective ER antagonist. Giredestrant potently competes with Estradiol for binding and induces a conformational change within the ER ligand binding domain. Gir

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

DEGRADER

Mechanism of action

Estrogen receptor alpha degrader

Purity

≥98%

Product Properties

• ALogP: 4.8

Names and Identifiers

• Canonical Smiles: CC1CC2=C(C(N1CC(CO)(F)F)C3=C(C=C(C=C3F)NC4CN(C4)CCCF)F)NC5=CC=CC=C25
• IUPAC Name: 3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• InChIKey: GQCXHIKRWBIQMD-AKJBCIBTSA-N
• INCHI: 1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1
• Isomeric SMILES: C[C@@H]1CC2=C([C@H](N1CC(CO)(F)F)C3=C(C=C(C=C3F)NC4CN(C4)CCCF)F)NC5=CC=CC=C25
• Alternate CAS: 1953133-47-5
• PubChem CID: 121410806
• MeSH Entry Terms: GDC-9545;giredestrant
• Molecular Weight: 522.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Harmala alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Harmala alkaloids
• Alternative Parents: Beta carbolines 3-alkylindoles Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Fluorobenzenes Aryl fluorides Pyrroles Heteroaromatic compounds 1,3-aminoalcohols Trialkylamines Fluorohydrins Azetidines Azacyclic compounds Primary alcohols Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Pyridoindole - Beta-carboline - 3-alkylindole - Indole or derivatives - Indole - Phenylalkylamine - Aniline or substituted anilines - Aralkylamine - Secondary aliphatic/aromatic amine - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Pyrrole - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Halohydrin - Fluorohydrin - Azetidine - Azacycle - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
• 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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor (1 Activities)

Discover Target: ESR1

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

Discover Target: KCNH2

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

Discover Target: CACNA1C

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

Discover Target: SCN5A

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

MCF7 (126967 Activities)

Explore this target

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

T47D (39041 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 50 mg/mL (95.68 mM; Need ultrasonic)
• Molecular Weight: 522.600 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 522.242 Da
• Monoisotopic Mass: 522.242 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 746.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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