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MS177

CAT: 1568-C01516-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:1568-C01516-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2225938-86-1
SKU
C01516-1mg
Target
Histone Methyltransferase
Applications
Epigenetics
Additionnal Information
MS177 is an EZH2-targeting PRTOAC degrader and a potent inhibitor of enzymatic EZH2, that effectively depletes both canonical EZH2–PRC2 and noncanonical EZH2–cMyc complexes. MS177 induces leukemia cell growth inhibition, apoptosis, and cell cycle progression arrest.

Chemical Information

N-((4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-6-(6-(4-(2-(3-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)propanamido)ethyl)piperazin-1-yl)pyridin-3-yl)-1-isopropyl-1H-indazole-4-carboxamide
CAS Number2225938-86-1
PubChem CID139413605
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
Molecular FormulaC48H55N11O8
Molecular Weight914.0
XLogP2.5
Topological Polar Surface Area229
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count17
Heavy Atom Count67
Formal Charge0
Complexity1950
SMILES
CC1=CC(=C(C(=O)N1)CNC(=O)C2=C3C=NN(C3=CC(=C2)C4=CN=C(C=C4)N5CCN(CC5)CCNC(=O)CCOCCNC6=CC=CC7=C6C(=O)N(C7=O)C8CCC(=O)NC8=O)C(C)C)C
InChI
InChI=1S/C48H55N11O8/c1-28(2)59-39-24-32(23-34(36(39)27-53-59)44(62)52-26-35-29(3)22-30(4)54-45(35)63)31-8-10-40(51-25-31)57-18-16-56(17-19-57)15-13-50-41(60)12-20-67-21-14-49-37-7-5-6-33-43(37)48(66)58(47(33)65)38-9-11-42(61)55-46(38)64/h5-8,10,22-25,27-28,38,49H,9,11-21,26H2,1-4H3,(H,50,60)(H,52,62)(H,54,63)(H,55,61,64)
InChIKey
LRMNSTSNSCJHGZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-((4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-6-(6-(4-(2-(3-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)propanamido)ethyl)piperazin-1-yl)pyridin-3-yl)-1-isopropyl-1H-indazole-4-carboxamide
CAS: 2225938-86-1
CID: 139413605
Formula: C48H55N11O8
MW: 914.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight914.0
XLogP32.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count17
Exact Mass913.42350776
Monoisotopic Mass913.42350776
Topological Polar Surface Area229 Ų
Heavy Atom Count67
Formal Charge0
Complexity1950
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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