compound 22 [PMID: 38085679]   Click here for help

GtoPdb Ligand ID: 13061

Compound class: Synthetic organic
Comment: This compound is an inhibitor of the oncology drug discovery target WD repeat domain 5 (WDR5) [1]. It binds within with the WDR5-interaction (WIN) site of the protein, which is invloved in securing WDR5's binding to chromatin. In the presence of the inhibitor WDR5 is displaced from chromatin and this leads to suppression of MYC oncogene-driven transcription in cancer cells.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 82.33
Molecular weight 552.55
XLogP 1.91
No. Lipinski's rules broken 1
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Canonical SMILES CN1C=C(C2=C3C(=CC(=C2)CN4C=CN=C4)C(=O)N(CCO3)[C@H]5CCCC6=NC=C(C=C65)OC)C(=N1)C(F)(F)F
Isomeric SMILES O=C1C2=C(C(C3=CN(N=C3C(F)(F)F)C)=CC(CN4C=NC=C4)=C2)OCCN1[C@H]5CCCC6=NC=C(C=C56)OC
InChI InChI=1S/C28H27F3N6O3/c1-35-15-22(26(34-35)28(29,30)31)19-10-17(14-36-7-6-32-16-36)11-21-25(19)40-9-8-37(27(21)38)24-5-3-4-23-20(24)12-18(39-2)13-33-23/h6-7,10-13,15-16,24H,3-5,8-9,14H2,1-2H3/t24-/m0/s1
Classification Click here for help
Compound class Synthetic organic
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Database Links Click here for help
GtoPdb PubChem SID 491299843
PubChem CID 169494257
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