compound 41 [PMID: 35436124]   Click here for help

GtoPdb Ligand ID: 11999

Compound class: Synthetic organic
Comment: Compound 41 is a small molecule, oral WD repeat domain 5 (WDR5) inhibitor [1]. It interacts with the WDR5 interaction motif (WIN)-site which is an important binding interface for the formation of WDR5-based protein complexes. Compound 41 was developed to disrupt WDR5's participation in chromatin regulatory complexes and epigenetic processes in cancers.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 68.84
Molecular weight 534.24
XLogP 4.93
No. Lipinski's rules broken 0
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Canonical SMILES CCn1nc(c(c1)c1cc(Cn2cncc2)cc2c1CCN(C2=O)[C@H](c1nccc(c1)C)C1CC1)C(F)(F)F
Isomeric SMILES CCn1cc(c(n1)C(F)(F)F)c1cc(Cn2ccnc2)cc2c1CCN([C@@H](C1CC1)c1cc(C)ccn1)C2=O
InChI InChI=1S/C29H29F3N6O/c1-3-37-16-24(27(35-37)29(30,31)32)22-13-19(15-36-11-9-33-17-36)14-23-21(22)7-10-38(28(23)39)26(20-4-5-20)25-12-18(2)6-8-34-25/h6,8-9,11-14,16-17,20,26H,3-5,7,10,15H2,1-2H3/t26-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 464244140
PubChem CID 153572662
Search Google for chemical match using the InChIKey FFUQRXFVTVBZMZ-SANMLTNESA-N
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UniChem Compound Search for chemical match using the InChIKey FFUQRXFVTVBZMZ-SANMLTNESA-N
UniChem Connectivity Search for chemical match using the InChIKey FFUQRXFVTVBZMZ-SANMLTNESA-N