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UNC6852

CAT: 0804-HY-130708-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-130708-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
UNC6852 is a selective polycomb repressive complex 2 (PRC2) degrader based on PROTAC and contains an EED (embryonic ectoderm development) ligand and a von Hippel-Lindau ligand, with an IC50 of 247 nM for EED[1].
CAS Number
2688842-08-0
UNSPSC
12352005
Hazard Statement
H315, H319, H320
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/unc6852.html
Purity
98.49
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1=CC=C(C=C1)C2=CN=C(N3C2=NN=C3)NCC4=CC=CO4)NCCCC(N[C@H](C(N5[C@@H](C[C@H](C5)O)C(NCC6=CC=C(C=C6)C7=C(N=CS7)C)=O)=O)C(C)(C)C)=O
Molecular Formula
C43H48N10O6S
Molecular Weight
832.97
Precautions
H315, H319, H320
References & Citations
[1]Potjewyd F, et al. Degradation of Polycomb Repressive Complex 2 with an EED-Targeted Bivalent Chemical Degrader. Cell Chem Biol. 2020 Jan 16;27 (1) :47-56.e15.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(2S,4R)-1-((S)-2-(4-(4-(5-((Furan-2-ylmethyl)amino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)benzamido)butanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS Number2688842-08-0
PubChem CID146014466
IUPAC Name(2S,4R)-1-[(2S)-2-[4-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzoyl]amino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC43H48N10O6S
Molecular Weight833.0
XLogP4.7
Topological Polar Surface Area237
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Heavy Atom Count60
Formal Charge0
Complexity1460
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCNC(=O)C4=CC=C(C=C4)C5=CN=C(N6C5=NN=C6)NCC7=CC=CO7)O
InChI
InChI=1S/C43H48N10O6S/c1-26-36(60-25-48-26)29-11-9-27(10-12-29)20-45-40(57)34-19-31(54)23-52(34)41(58)37(43(2,3)4)50-35(55)8-5-17-44-39(56)30-15-13-28(14-16-30)33-22-47-42(53-24-49-51-38(33)53)46-21-32-7-6-18-59-32/h6-7,9-16,18,22,24-25,31,34,37,54H,5,8,17,19-21,23H2,1-4H3,(H,44,56)(H,45,57)(H,46,47)(H,50,55)/t31-,34+,37-/m1/s1
InChIKey
PPNNFXIBKLCMTI-WXEAQWFJSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-((S)-2-(4-(4-(5-((Furan-2-ylmethyl)amino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)benzamido)butanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS: 2688842-08-0
CID: 146014466
Formula: C43H48N10O6S
MW: 833.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight833.0
XLogP34.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Exact Mass832.34790046
Monoisotopic Mass832.34790046
Topological Polar Surface Area237 Ų
Heavy Atom Count60
Formal Charge0
Complexity1460
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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