MS40   Click here for help

GtoPdb Ligand ID: 12000

Compound class: Synthetic organic
Comment: MS40 is a cereblon (CRBN)-based proteolysis targeting chimera (PROTAC) degrader of the onco-target WD repeat domain 5 (WDR5) [1]. WDR5 is an integral component of the MLL/KMT2A lysine methyltransferase protein complex. The WDR5-binding component of MS40 is the selective inhibitor OICR-9429, and the CRBN-targeting moiety is the immunomodulatory drug pomalidomide. MS40 promotes degradation of WDR5 and the pomalidomide transcription factor neo-substrates IKZF1 and IKZF3.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 15
Hydrogen bond donors 5
Rotatable bonds 22
Topological polar surface area 199.6
Molecular weight 994.47
XLogP 5.68
No. Lipinski's rules broken 3
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Canonical SMILES CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)c1cccc(c1)CN1CCN(CC1)CCNC(=O)CCCCCCCNc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O
Isomeric SMILES CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)c1cc(CN2CCN(CCNC(=O)CCCCCCCNc3c4C(=O)N(C5CCC(=O)NC5=O)C(=O)c4ccc3)CC2)ccc1
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)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
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Database Links Click here for help
GtoPdb PubChem SID 464244141
PubChem CID 153380106
Search Google for chemical match using the InChIKey STBAQMSNPQNEBZ-UHFFFAOYSA-N
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