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PROTAC EED degrader-1

CAT: 0804-HY-130614-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-130614-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PROTAC EED degrader-1 is a von Hippel-Lindau-based PROTAC targeting EED with a pKD of 9.02. PROTAC EED degrader-1 is a polycomb repressive complex 2 (PRC2) inhibitor (pIC50=8.17) targeting the EED subunit[1].
CAS Number
2639882-72-5
UNSPSC
12352005
Hazard Statement
H302, H312, H332
Target
Histone Methyltransferase; PROTACs
Type
Reference compound
Related Pathways
Epigenetics; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/protac-eed-degrader-1.html
Purity
98.27
Solubility
DMSO : 150 mg/mL (ultrasonic)
Smiles
FC1=CC=C2C(CCO2)=C1CNC3=NC=C(C4=C(C)N=C(CCC(NCCOC5=CC=C(OCC(N[C@@H](C(C)(C)C)C(N6[C@H](C(NCC7=CC=C(C8=C(C)N=CS8)C=C7)=O)C[C@@H](O)C6)=O)=O)C=C5)=O)C=C4)C9=NN=CN39
Molecular Formula
C55H60FN11O8S
Molecular Weight
1054.20
Precautions
H302, H312, H332
References & Citations
[1]Hsu JH, et al. EED-Targeted PROTACs Degrade EED, EZH2, and SUZ12 in the PRC2 Complex. Cell Chem Biol. 2019 Nov 26. pii: S2451-9456 (19) 30362-9.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Von Hippel-Lindau (VHL)

Chemical Information

PROTAC EED degrader-1
CAS Number2639882-72-5
PubChem CID145925663
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[4-[2-[3-[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]propanoylamino]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC55H60FN11O8S
Molecular Weight1054.2
XLogP6.7
Topological Polar Surface Area265
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count21
Heavy Atom Count76
Formal Charge0
Complexity1910
SMILES
CC1=C(C=CC(=N1)CCC(=O)NCCOC2=CC=C(C=C2)OCC(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)NCC4=CC=C(C=C4)C5=C(N=CS5)C)O)C(C)(C)C)C6=CN=C(N7C6=NN=C7)NCC8=C(C=CC9=C8CCO9)F
InChI
InChI=1S/C55H60FN11O8S/c1-32-40(43-27-60-54(67-30-62-65-51(43)67)59-26-42-41-20-22-74-46(41)18-17-44(42)56)16-10-36(63-32)11-19-47(69)57-21-23-73-38-12-14-39(15-13-38)75-29-48(70)64-50(55(3,4)5)53(72)66-28-37(68)24-45(66)52(71)58-25-34-6-8-35(9-7-34)49-33(2)61-31-76-49/h6-10,12-18,27,30-31,37,45,50,68H,11,19-26,28-29H2,1-5H3,(H,57,69)(H,58,71)(H,59,60)(H,64,70)/t37-,45+,50-/m1/s1
InChIKey
FSFJUWLIBSALJI-FENRPDQVSA-N
Chemical Structure
2D Structure
2D structure of PROTAC EED degrader-1
CAS: 2639882-72-5
CID: 145925663
Formula: C55H60FN11O8S
MW: 1054.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1054.2
XLogP36.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count21
Exact Mass1053.43310725
Monoisotopic Mass1053.43310725
Topological Polar Surface Area265 Ų
Heavy Atom Count76
Formal Charge0
Complexity1910
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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