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
SMILES / InChI / InChIKey
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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)
InChI Key DJOVLOYCGXNVPI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 249565911
PubChem CID 91623360
RCSB PDB Ligand 35Q
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SynPHARM 81844 (in complex with WD repeat domain 5)

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Tocris
OICR 9429
Cat. No. 5267