AT38

Ligand id: 9020

Name: AT38

Structure and Physico-chemical Properties

2D Structure
Calculated 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 0.89
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

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
PubChem CID 46843548
Search Google for chemical match using the InChIKey YWHHKFGUOITYRD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone YWHHKFGUOITYRD
Search UniChem for chemical match using the InChIKey YWHHKFGUOITYRD-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone YWHHKFGUOITYRD
Comments
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].