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MS40

CAT: 0804-HY-148829Size: 1 EachDry Ice: NoHazardous: No
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Description
MS40 is a WDR5 PROTAC degrader (Kd = 125 nM) . MS40 promotes the ubiquitination and degradation of WDR5. MS40-induced WDR5 degradation leads to the dissociation of the MLL/KMT2A complex from chromatin, resulting in decreased H3K4me2 levels. MS40 can be used in the study of primary leukemia[1].
CAS Number
2407449-49-2
UNSPSC
12352005
Target
WDR5
Related Pathways
Epigenetics
Field of Research
Cancer
Smiles
O=C1C=C(C(F)(F)F)C(C(NC2=CC(C3=CC(CN4CCN(CC4)CCNC(CCCCCCCNC5=CC=CC(C(N6C7C(NC(CC7)=O)=O)=O)=C5C6=O)=O)=CC=C3)=CC=C2N8CCN(CC8)C)=O)=CN1
Molecular Formula
C52H61F3N10O7
Molecular Weight
995.10
References & Citations
[1]Li D, et al. Discovery of a dual WDR5 and Ikaros PROTAC degrader as an anti-cancer therapeutic. Oncogene. 2022 Jun;41 (24) :3328-3340.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

WDR5 degrader MS40
CAS Number2407449-49-2
PubChem CID153380106
IUPAC NameN-[5-[3-[[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
Molecular FormulaC52H61F3N10O7
Molecular Weight995.1
XLogP4.2
Topological Polar Surface Area196
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count19
Heavy Atom Count72
Formal Charge0
Complexity2040
SMILES
CN1CCN(CC1)C2=C(C=C(C=C2)C3=CC=CC(=C3)CN4CCN(CC4)CCNC(=O)CCCCCCCNC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O)NC(=O)C8=CNC(=O)C=C8C(F)(F)F
InChI
InChI=1S/C52H61F3N10O7/c1-61-21-27-64(28-22-61)42-15-14-36(30-41(42)59-48(69)38-32-58-46(68)31-39(38)52(53,54)55)35-10-7-9-34(29-35)33-63-25-23-62(24-26-63)20-19-57-44(66)13-5-3-2-4-6-18-56-40-12-8-11-37-47(40)51(72)65(50(37)71)43-16-17-45(67)60-49(43)70/h7-12,14-15,29-32,43,56H,2-6,13,16-28,33H2,1H3,(H,57,66)(H,58,68)(H,59,69)(H,60,67,70)
InChIKey
STBAQMSNPQNEBZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of WDR5 degrader MS40
CAS: 2407449-49-2
CID: 153380106
Formula: C52H61F3N10O7
MW: 995.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight995.1
XLogP34.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count19
Exact Mass994.46767881
Monoisotopic Mass994.46767881
Topological Polar Surface Area196 Ų
Heavy Atom Count72
Formal Charge0
Complexity2040
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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