OICR-9429   Click here for help

GtoPdb Ligand ID: 8231

PDB Ligand
Compound class: Synthetic organic
Comment: OICR-9429 was developed in a collaboration between the SGC (Structural Genomics Consortium) and The Drug Discovery Program at the Ontario Institute for Cancer Research (OICR). It can be used as a chemical probe for WDR5 activity, WDR5 being a component of several chromatin regulatory complexes including the MLL1 (mixed lineage leukemia 1) complex. OICR-9429 antagonises the interaction between WDR5 and MLL or Histone 3 binding domains. Click here to link to the SGC's full list of epigenetics probes.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 80.91
Molecular weight 555.25
XLogP 4.4
No. Lipinski's rules broken 0
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Canonical SMILES CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)c1cccc(c1)CN1CCOCC1
Isomeric SMILES CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)c1cccc(c1)CN1CCOCC1
InChI InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 249565911
PubChem CID 91623360
RCSB PDB Ligand 35Q
Search Google for chemical match using the InChIKey DJOVLOYCGXNVPI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DJOVLOYCGXNVPI
SynPHARM 81844 (in complex with WD repeat domain 5)
UniChem Compound Search for chemical match using the InChIKey DJOVLOYCGXNVPI-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey DJOVLOYCGXNVPI-UHFFFAOYSA-N

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OICR 9429 (links to external site)
Cat. No. 5267