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MS4322

CAT: 0804-HY-141877-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-141877-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MS4322 (YS43-22) is a specific PRMT5 PROTAC degrader. MS4322 reduces the PRMT5 protein level with a DC50 of 1.1 μM in MCF-7 cells. MS4322 inhibits the methyltransferase activity of PRMT5 with an IC50 of 18 nM. MS4322 promotes ubiquitination and degradation of PRMT5. MS4322 can be used for the research of breast cancer, lung cancer, and hepatocellular cancer. (Pink: PRMT5 ligand ; Blue: E3 ligase ligand HY-112078) ; Black: linker (HY-124780) ; E3+linker (HY-173093) ).
CAS Number
2375432-47-4
Product Name Alternative
YS43-22
UNSPSC
12352005
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/ms4322.html
Purity
99.22
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1=NC=NC(NC2CN(C(COCCOCCOCCOCCOCC(N[C@H](C(N3[C@H](C(N[C@H](C4=CC=C(C5=C(C)N=CS5)C=C4)C)=O)C[C@@H](O)C3)=O)C(C)(C)C)=O)=O)C2)=C1)NC[C@H](O)CN6CC7=C(C=CC=C7)CC6
Molecular Formula
C55H76N10O12S
Molecular Weight
1101.32
References & Citations
[1]Shen Y, et al. Discovery of First-in-Class Protein Arginine Methyltransferase 5 (PRMT5) Degraders. J Med Chem. 2020 Sep 10;63 (17) :9977-9989.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon; DOT1L; EHMT1/GLP/KMT1D; EHMT2/G9a/KMT1C; EZH1; EZH2; MDM2; NSD2/MMSET/WHSC1; PRMT1; PRMT3; PRMT4; PRMT5; PRMT6; PRMT7; PRMT8; SETD2/KMT3A; SETD7/KMT7; SETD8/KMT5A; SETDB1/KMT2G; SMYD2; SMYD3; SUV39H2/KMT1B; von Hippel-Lindau (VHL)

Chemical Information

6-{[1-(1-{[(2S)-1-[(2S,4R)-4-hydroxy-2-{[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl}pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-2,5,8,11,14-pentaoxahexadecanoyl)azetidin-3-yl]amino}-N-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
CAS Number2375432-47-4
PubChem CID162652211
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]azetidin-3-yl]amino]pyrimidine-4-carboxamide
Molecular FormulaC55H76N10O12S
Molecular Weight1101.3
XLogP2.2
Topological Polar Surface Area297
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count30
Heavy Atom Count78
Formal Charge0
Complexity1880
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCOCC(=O)N4CC(C4)NC5=NC=NC(=C5)C(=O)NC[C@@H](CN6CCC7=CC=CC=C7C6)O)O
InChI
InChI=1S/C55H76N10O12S/c1-36(38-10-12-40(13-11-38)50-37(2)59-35-78-50)60-53(71)46-24-43(66)31-65(46)54(72)51(55(3,4)5)62-48(68)32-76-22-20-74-18-16-73-17-19-75-21-23-77-33-49(69)64-28-42(29-64)61-47-25-45(57-34-58-47)52(70)56-26-44(67)30-63-15-14-39-8-6-7-9-41(39)27-63/h6-13,25,34-36,42-44,46,51,66-67H,14-24,26-33H2,1-5H3,(H,56,70)(H,60,71)(H,62,68)(H,57,58,61)/t36-,43+,44-,46-,51+/m0/s1
InChIKey
XUJMNOQMXWVXQE-STHBVIMFSA-N
Chemical Structure
2D Structure
2D structure of 6-{[1-(1-{[(2S)-1-[(2S,4R)-4-hydroxy-2-{[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl}pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-2,5,8,11,14-pentaoxahexadecanoyl)azetidin-3-yl]amino}-N-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
CAS: 2375432-47-4
CID: 162652211
Formula: C55H76N10O12S
MW: 1101.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1101.3
XLogP32.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count30
Exact Mass1100.53648907
Monoisotopic Mass1100.53648907
Topological Polar Surface Area297 Ų
Heavy Atom Count78
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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