AT38   

GtoPdb Ligand ID: 9020

Synonyms: [3-(aminocarbonyl)furoxan-4-yl]methyl salicylate [1]
Compound class: Synthetic organic
Comment: AT38 is a salicylate hydrolysed from a soluble furoxan derivative MC526 (see patent WO2011104671 A1 [2]). AT38 inhibits metabolic pathways involved in the development of tumours, which underlies the compound's potential therapeutic antitumour activity [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 142.59
Molecular weight 279.05
XLogP 1.39
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1ccccc1O)OCc1no[n+](c1C(=O)N)[O-]
Isomeric SMILES O=C(c1ccccc1O)OCc1no[n+](c1C(=O)N)[O-]
InChI InChI=1S/C11H9N3O6/c12-10(16)9-7(13-20-14(9)18)5-19-11(17)6-3-1-2-4-8(6)15/h1-4,15H,5H2,(H2,12,16)
InChI Key YWHHKFGUOITYRD-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate
Synonyms
[3-(aminocarbonyl)furoxan-4-yl]methyl salicylate [1]
Database Links
GtoPdb PubChem SID 315661105
PubChem CID 46843548
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