LW106   

GtoPdb Ligand ID: 9940

Compound class: Synthetic organic
Comment: LW106 is a novel small-molecule IDO1 inhibitor [1]. In xenograft models LW106 dose-dependently inhibited tumour outgrowth more effectively than the existing IDO1 inhibitor epacadostat, despite epacadostat being a more potent inhibitor in vitro [2]. LW106 promoted tumour infiltration by proliferative Teff cells and reduced recruitment of proliferative Treg cells, endothelial cells and cancer-associated fibroblasts. It also reduced tumour resident cancer stem cell numbers.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 100.77
Molecular weight 245.09
XLogP 2.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES ON=C(c1nonc1N)N1Cc2c(C1)cccc2
Isomeric SMILES O/N=C(\c1nonc1N)/N1Cc2c(C1)cccc2
InChI InChI=1S/C11H11N5O2/c12-10-9(14-18-15-10)11(13-17)16-5-7-3-1-2-4-8(7)6-16/h1-4,17H,5-6H2,(H2,12,15)/b13-11+
InChI Key QHVIXMMITPHBSL-ACCUITESSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[(E)-(2,3-dihydro-1H-isoindol-2-yl)(hydroxyimino)methyl]-1,2,5-oxadiazol-3-amine
Database Links
GtoPdb PubChem SID 363894234
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