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

Bioactivity Comments
AT38 blocks in vivo production of reactive nitrogen species (RNS; e.g. peroxynitrite) within the tumour, which increases access of T lymphocytes to the tumour mass [1]. In vivo treatment of tumour bearing mice with AT38 appears to decrease expression of iNOS and arginase enzymes (ARG1 and ARG2) and this is accompanied by increased T cell infiltration into the tumour core [1].