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PROTAC ERα Degrader-8

CAT: 0804-HY-160563Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-160563Size:1 Each
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Description
PROTAC ERα Degrader-8 (compound ii-56) is a potent PROTAC degrader of Erα, with DC50 of 0.000006 μM in MCF7 cells[1].
CAS Number
3025533-68-7
UNSPSC
12352005
Target
Estrogen Receptor/ERR; PROTACs
Type
Reference compound
Related Pathways
PROTAC; Vitamin D Related/Nuclear Receptor
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/protac-erα-degrader-8.html
Solubility
10 mM in DMSO
Smiles
OC1=CC=C2[C@H](C3=CC=C(N([C@@]4([H])C5)[C@](CC4)([H])CC5CN6CCN(C7=CC=C8C(CN([C@@H](CCC9=O)C(N9)=O)C8=O)=C7)CC6)C=C3)[C@H](C%10=CC=CC=C%10)CCC2=C1
Molecular Formula
C47H51N5O4
Molecular Weight
749.94
References & Citations
[1]Relay Therapeutics, Inc. Preparation of bifunctional compounds as estrogen receptor alpha degraders and use thereof. World Intellectual Property Organization, WO2024006781 A1 2024-01-04
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PROTAC ER|A Degrader-8
CAS Number3025533-68-7
PubChem CID171038211
IUPAC Name(3S)-3-[6-[4-[[8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
Molecular FormulaC47H51N5O4
Molecular Weight749.9
XLogP7
Topological Polar Surface Area96.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count56
Formal Charge0
Complexity1410
SMILES
C1CC2=C(C=CC(=C2)O)[C@@H]([C@@H]1C3=CC=CC=C3)C4=CC=C(C=C4)N5C6CCC5CC(C6)CN7CCN(CC7)C8=CC9=C(C=C8)C(=O)N(C9)[C@H]1CCC(=O)NC1=O
InChI
InChI=1S/C47H51N5O4/c53-39-14-17-41-33(27-39)8-15-40(31-4-2-1-3-5-31)45(41)32-6-9-35(10-7-32)52-37-11-12-38(52)25-30(24-37)28-49-20-22-50(23-21-49)36-13-16-42-34(26-36)29-51(47(42)56)43-18-19-44(54)48-46(43)55/h1-7,9-10,13-14,16-17,26-27,30,37-38,40,43,45,53H,8,11-12,15,18-25,28-29H2,(H,48,54,55)/t30?,37?,38?,40-,43-,45+/m0/s1
InChIKey
WIMRLANOJASIIP-MVSHDMKLSA-N
Chemical Structure
2D Structure
2D structure of PROTAC ER|A Degrader-8
CAS: 3025533-68-7
CID: 171038211
Formula: C47H51N5O4
MW: 749.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight749.9
XLogP37
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass749.39410513
Monoisotopic Mass749.39410513
Topological Polar Surface Area96.4 Ų
Heavy Atom Count56
Formal Charge0
Complexity1410
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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