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MS8815

CAT: 0013-GTR19221034-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221034-02Size:5 mg
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Description
MS8815 is a potent and selective PROTAC EZH2 degrader with an IC50 of 8.6 nM. It is a valuable research tool for studying triple-negative breast cancer (TNBC), enabling the investigation of EZH2's role in both cellular and animal models of this disease.
CAS Number
2855085-25-3
Field of Research
Epigenetics & Chromatin, Pharmacology & Drug Discovery
Smiles
CCN (C1CCOCC1) c1cc (cc (C (=O) NCc2c (C) cc (C) [nH]c2=O) c1C) -c1ccc (CN2CCN (CC2) C (=O) CCCCCCCC (=O) N[C@H] (C (=O) N2C[C@H] (O) C[C@H]2C (=O) NCc2ccc (cc2) -c2scnc2C) C (C) (C) C) cc1
Molecular Formula
C65H87N9O8S
Molecular Weight
1154.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,4R)-1-[(2S)-2-(9-{4-[(3'-{[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]carbamoyl}-5'-[ethyl(oxan-4-yl)amino]-4'-methyl-[1,1'-biphenyl]-4-yl)methyl]piperazin-1-yl}-9-oxononanamido)-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
CAS Number2855085-25-3
PubChem CID165368931
IUPAC Name(2S,4R)-1-[(2S)-2-[[9-[4-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methyl]piperazin-1-yl]-9-oxononanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC65H87N9O8S
Molecular Weight1154.5
XLogP8.1
Topological Polar Surface Area234
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count24
Heavy Atom Count83
Formal Charge0
Complexity2250
SMILES
CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC=C(C=C4)CN5CCN(CC5)C(=O)CCCCCCCC(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)NCC7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)C
InChI
InChI=1S/C65H87N9O8S/c1-9-73(51-25-31-82-32-26-51)55-35-50(34-53(44(55)4)61(78)67-38-54-42(2)33-43(3)69-62(54)79)48-21-19-47(20-22-48)39-71-27-29-72(30-28-71)58(77)16-14-12-10-11-13-15-57(76)70-60(65(6,7)8)64(81)74-40-52(75)36-56(74)63(80)66-37-46-17-23-49(24-18-46)59-45(5)68-41-83-59/h17-24,33-35,41,51-52,56,60,75H,9-16,25-32,36-40H2,1-8H3,(H,66,80)(H,67,78)(H,69,79)(H,70,76)/t52-,56+,60-/m1/s1
InChIKey
AOIZISCRIVNZJJ-XWJFFXCMSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-[(2S)-2-(9-{4-[(3'-{[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]carbamoyl}-5'-[ethyl(oxan-4-yl)amino]-4'-methyl-[1,1'-biphenyl]-4-yl)methyl]piperazin-1-yl}-9-oxononanamido)-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
CAS: 2855085-25-3
CID: 165368931
Formula: C65H87N9O8S
MW: 1154.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1154.5
XLogP38.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count24
Exact Mass1153.63983194
Monoisotopic Mass1153.63983194
Topological Polar Surface Area234 Ų
Heavy Atom Count83
Formal Charge0
Complexity2250
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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