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PROTAC ERα Degrader-8

CAT: 0013-GTR19234722-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234722-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PROTAC ERα Degrader-8 (compound ii-56) is a potent, small-molecule degrader of the estrogen receptor alpha (ERα), demonstrating high cellular potency with a DC50 of 6 pM in MCF7 breast cancer cells. This tool compound is valuable for investigating targeted protein degradation in ER+ breast cancer models, both in vitro and in vivo.
CAS Number
3025533-68-7
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
OC=1C=C2C ([C@@H] ([C@@H] (CC2) C3=CC=CC=C3) C4=CC=C (C=C4) N5C6 (CC (CN7CCN (CC7) C=8C=C9C (=CC8) C (=O) N (C9) [C@@H]%10C (=O) NC (=O) CC%10) CC5 (CC6) [H]) [H]) =CC1
Molecular Formula
C47H51N5O4
Molecular Weight
749.94
Storage Conditions
-20°C
Notes
For research use only.

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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