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Chemical structure of I-138

GC69249

I-138

Also known as 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

I-138 is an orally effective compound structurally related to ML323· I-138 and ML323 are potent USP1-UAF1 reversible inhibitors· I-138 displays synergistic binding with ubiquitin and mutually exclusive binding with ML323· I-138 induces mono-ubiquitination of FANCD2 and PCNA in MDA-MB-436 cells, increasing mono-ubiquitination of PCNA and FANCD2 in HAP-1 USP1 WT cells· I-138 eliminates self-cleavage of USP1 in cells

ChemicalCAS2098211-50-6MW492.5FormulaC26H23F3N6O
CAS number
2098211-50-6
Molecular weight
492.5
Formula
C26H23F3N6O
InChIKey
MVCJEDLGJGHLJM-UHFFFAOYSA-N
Catalogue number
GC69249
Brand
GLPBIO
Computed properties PubChem CID 129139687 · XLogP 4.3 · TPSA 75.9 Ų · H-bond donors 1
XLogP
4.3
TPSA
75.9 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
5
Heavy atoms
36

SMILES CC(C)C1=CC=CC=C1C2=NC=C3C(=N2)N(C(=O)N3)CC4=CC=C(C=C4)C5=NC(=CN5C)C(F)(F)F

Computed descriptors from PubChem (CID 129139687), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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