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ERα degrader 6

CAT: 0804-HY-149081Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-149081Size:1 Each
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Description
ERα degrader 6 (Compound 31q) is an ERα degrader (KI: 75 nM) . ERα degrader 6 also inhibits ARO with an IC50 of 37.7 nM. ERα degrader 6 inhibits tumor growth in MCF-7 tumor xenograft model. ERα degrader 6 can be used for breast cancer research[1].
CAS Number
2775441-10-4
UNSPSC
12352005
Target
Cytochrome P450; Estrogen Receptor/ERR
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease; Vitamin D Related/Nuclear Receptor
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/erα-degrader-6.html
Solubility
10 mM in DMSO
Smiles
O=S([C@@H]1[C@H]2C(C3=CC=C(N4C=NC=N4)C=C3)=C(C5=CC=C(O)C=C5)[C@H](O2)C1)(N(CC(F)(F)F)C6=CC=CC=C6)=O
Molecular Formula
C28H23F3N4O4S
Molecular Weight
568.57
References & Citations
[1]Xin L, et al. Structure-guided identification of novel dual-targeting estrogen receptor α degraders with aromatase inhibitory activity for the treatment of endocrine-resistant breast cancer. Eur J Med Chem. 2023 May 5;253:115328.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(1R,2S,4R)-5-(4-hydroxyphenyl)-N-phenyl-6-[4-(1,2,4-triazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
CAS Number2775441-10-4
PubChem CID177847182
IUPAC Name(1R,2S,4R)-5-(4-hydroxyphenyl)-N-phenyl-6-[4-(1,2,4-triazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Molecular FormulaC28H23F3N4O4S
Molecular Weight568.6
XLogP4.3
Topological Polar Surface Area106
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity1030
SMILES
C1[C@@H]([C@H]2C(=C([C@@H]1O2)C3=CC=C(C=C3)O)C4=CC=C(C=C4)N5C=NC=N5)S(=O)(=O)N(CC(F)(F)F)C6=CC=CC=C6
InChI
InChI=1S/C28H23F3N4O4S/c29-28(30,31)15-35(21-4-2-1-3-5-21)40(37,38)24-14-23-25(18-8-12-22(36)13-9-18)26(27(24)39-23)19-6-10-20(11-7-19)34-17-32-16-33-34/h1-13,16-17,23-24,27,36H,14-15H2/t23-,24+,27+/m1/s1
InChIKey
KVXXNOUZPPJCEE-DXBVXKBHSA-N
Chemical Structure
2D Structure
2D structure of (1R,2S,4R)-5-(4-hydroxyphenyl)-N-phenyl-6-[4-(1,2,4-triazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
CAS: 2775441-10-4
CID: 177847182
Formula: C28H23F3N4O4S
MW: 568.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.6
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass568.13921089
Monoisotopic Mass568.13921089
Topological Polar Surface Area106 Ų
Heavy Atom Count40
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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