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Chemical structure of WDR5-IN-1

GC62558

WDR5-IN-1

Also known as 2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-[(2-imino-3-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one

WDR5-IN-1 is a potent and selective WD repeat domain 5 (WDR5) inhibitor, with a Kd of ＜0·02 nM· WDR5-IN-1 inhibits MLL1 histone methyltransferase (HMT) activity with an IC50 of 2·2 nM· WDR5-IN-1 diminishes MYC recruitment at WDR5-displaced genes and exhibits potent anti-proliferative effects in CHP-134 (neuroblastoma) and Ramos (Burkitt’s lymphoma) lines

ChemicalCAS2408842-51-1MW514.59FormulaC30H31FN4O3
CAS number
2408842-51-1
Molecular weight
514.59
Formula
C30H31FN4O3
InChIKey
PKONCIPMLLIAIL-UHFFFAOYSA-N
Catalogue number
GC62558
Brand
GLPBIO
Computed properties PubChem CID 146014479 · XLogP 4.1 · TPSA 69.1 Ų · H-bond donors 1
XLogP
4.1
TPSA
69.1 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
7
Heavy atoms
38

SMILES CC1=C(C=CC(=C1)F)C2=C3CCN(C(=O)C3=CC(=C2)CN4C=CN(C4=N)C)CC5=CC(=CC(=C5)OC)OC

Computed descriptors from PubChem (CID 146014479), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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