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MS40

CAT: 0931-T202406-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T202406-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2407449-49-2
Bioactivity
MS40 is a WDR5 PROTAC that selectively degrades WDR5 and serves as a novel degrader for immune-modulating compounds (IMiDs), including the new substrates CRBN and Ikaros zinc finger (IKZF) transcription factors IKZF1 and IKZF3. MS40 facilitates the degradation of WDR5, resulting in the dissociation of the MLL/KMT2A complex from chromatin, thereby reducing H3K4me2 levels. In vitro, MS40 inhibits the growth of primary leukemia patient cells, and in vivo, it suppresses the expansion of patient-derived xenografts.
Smiles
O=C1C=C(C(=CN1)C(=O)NC2=CC(=CC=C2N3CCN(C)CC3)C=4C=CC=C(C4)CN5CCN(CCNC(=O)CCCCCCCNC6=CC=CC=7C(=O)N(C(=O)C67)C8C(=O)NC(=O)CC8)CC5)C(F)(F)F
Molecular Formula
C52H61F3N10O7
Molecular Weight
995.1
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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