dTRIM24   Click here for help

GtoPdb Ligand ID: 10536

Compound class: Synthetic organic
Comment: dTRIM24 is a Von Hippel-Lindau (VHL)-engaging degrader of the chromatin modifying enzyme TRIM24 [1]. It is a hybrid molecule of a TRIM24-engaging ligand (derived from ACS-9571) and a VHL-engaging ligand (VL-269). dTRIM24 more effectively displaces TRIM24 from chromatin compared to the parent TRIM24 bromodomain binding ligand IACS-9571.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 16
Hydrogen bond donors 5
Rotatable bonds 31
Topological polar surface area 296.6
Molecular weight 1112.43
XLogP 3.67
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCOc1cccc(c1)Oc1cc2n(C)c(=O)n(c2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCOCCOCCOCC(=O)NC(C(C)(C)C)C(=O)N1CC(CC1C(=O)NCc1ccc(cc1)c1scnc1C)O)C
Isomeric SMILES CCCOc1cccc(c1)Oc1cc2n(C)c(=O)n(c2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCOCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O)C
InChI InChI=1S/C55H68N8O13S2/c1-8-20-75-40-12-10-13-41(28-40)76-47-30-45-44(61(6)54(69)62(45)7)29-43(47)60-78(70,71)42-14-9-11-38(26-42)51(66)56-19-21-72-22-23-73-24-25-74-33-48(65)59-50(55(3,4)5)53(68)63-32-39(64)27-46(63)52(67)57-31-36-15-17-37(18-16-36)49-35(2)58-34-77-49/h9-18,26,28-30,34,39,46,50,60,64H,8,19-25,27,31-33H2,1-7H3,(H,56,66)(H,57,67)(H,59,65)/t39-,46+,50-/m1/s1
InChI Key QUQTXFIMYFMULC-OGOZKGDESA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
IUPAC Name Click here for help
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 387065618
PubChem CID 131954388
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Tocris
dTRIM 24
Cat. No. 6607