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Chemical structure of DDO-2728

GC73579

DDO-2728

Also known as [4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate

DDO-2728 (compound 19) is a selective AlkB homologue 5 (ALKBH5) inhibitor with an IC50 of 2·97 μM

ChemicalCAS3029515-97-4MW578.45FormulaC28H17F3N4O7
CAS number
3029515-97-4
Molecular weight
578.45
Formula
C28H17F3N4O7
Solubility
DMSO ： 125 mg/mL (216·09 mM; Need ultrasonic)
InChIKey
VIQXHWIGOQADLR-UHFFFAOYSA-N
Catalogue number
GC73579
Brand
GLPBIO
Computed properties PubChem CID 169494161 · XLogP 5.2 · TPSA 160 Ų · H-bond donors 2
XLogP
5.2
TPSA
160 Ų
H-bond donors
2
H-bond acceptors
12
Rotatable bonds
7
Heavy atoms
42

SMILES C1=CC(=CC=C1COC(=O)C2=CC=C(C=C2)C3=NN4C=C(C=NC4=C3)C(=O)C5=C(C=CC(=C5O)[N+](=O)[O-])O)C(F)(F)F

Computed descriptors from PubChem (CID 169494161), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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