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MS40

CAT: 0013-GTR19242144-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242144-01Size:10 mg
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Description
MS40 is a WDR5-targeting PROTAC that acts as a novel IMiD degrader, inducing the degradation of CRBN neo-substrates IKZF1 and IKZF3. It disrupts the MLL complex, lowering H3K4me2 levels, and has demonstrated efficacy in inhibiting leukemia cell growth in vitro and suppressing patient-derived xenograft expansion in vivo.
CAS Number
2407449-49-2
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
Storage Conditions
-20°C
Notes
For research use only.

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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