tryptanthrin   

GtoPdb Ligand ID: 8224

Synonyms: couroupitine a | GNF-PF-2691
Comment: Tryptanthrin acts as an inhibitor of indoleamine 2,3-dioxygenase 1 (IDO1) [1]. Tryptanthrin is found in plants used in traditional Chinese medicine (Persicaria tinctorium and Isatis tinctoria).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 51.44
Molecular weight 248.06
XLogP 2.78
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1c2nc3ccccc3c(=O)n2c2c1cccc2
Isomeric SMILES O=C1c2nc3ccccc3c(=O)n2c2c1cccc2
InChI InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H
InChI Key VQQVWGVXDIPORV-UHFFFAOYSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
Indolo[2,1-b]quinazoline-6,12-dione
Synonyms
couroupitine a | GNF-PF-2691
Database Links
CAS Registry No. 13220-57-0
ChEBI CHEBI:9768
ChEMBL Ligand CHEMBL306946
GtoPdb PubChem SID 249565904
PubChem CID 73549
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