Synthesis and HDAC inhibitory activity of pyrimidine-based hydroxamic acids

Virginija Jakubkiene, Gabrielius Ernis Valiulis, Markus Schweipert, Asta Zubriene, Daumantas Matulis, Franz-Josef Meyer-Almes and Sigitas Tumkevicius

Beilstein J. Org. Chem. 2022, 18, 837–844. https://doi.org/10.3762/bjoc.18.84

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Figure 1

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₅H₁₄N₂O₄S
Molecular Weight	318.35 g/mol
Exact Mass	318.0674 Da
InChI	InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+
InChIKey	NCNRHFGMJRPRSK-MDZDMXLPSA-N
SMILES	C1=CC=C(C=C1)NS(=O)(=O)C2=CC(=CC=C2)/C=C/C(=O)NO
Number of Atoms	36
Number of H-Bond Acceptors	4
Number of H-Bond Donors	3
Atoms in the Largest π-System	22
XLogP	0.2

Operator	Resulting query
aromatic	the word “aromatic”
aromatic aldehyde	the word “aromatic” OR “aldehyde”
+aromatic +aldehyde	both words “aromatic” AND “aldehyde”
+aromatic -aldehyde	the word “aromatic” but NOT “aldehyde”
“aromatic aldehyde”	the exact phrase “aromatic aldehyde”
benz*	words which begin with “benz”, such as “benzene” or “benzyl”
benz*yl	words that begin with “benz” and end with “yl”, such as “benzyl” or “benzoyl”
benzyl~	words that are close to the word “benzyl”, such as “benzoyl” (i.e., fuzzy search)