amg-1   

GtoPdb Ligand ID: 8227

Compound class: Synthetic organic
Comment: Amg-1 is reported as a reversible inhibitor of indoleamine 2,3-dioxygenase 1 (IDO1) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 131.29
Molecular weight 424.07
XLogP 5.18
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(Nc1ccc2c(c1)OCO2)CSc1nnc2n1c(cs2)c1ccc(cc1)C
Isomeric SMILES O=C(Nc1ccc2c(c1)OCO2)CSc1nnc2n1c(cs2)c1ccc(cc1)C
InChI InChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25)
InChI Key XYXNYQAJSYUYNZ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[3,2-d][1,2,4]triazol-3-yl]sulfanyl]acetamide
Database Links
GtoPdb PubChem SID 249565907
PubChem CID 1085108
RCSB PDB Ligand PKJ
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