tryptanthrin 5i   

GtoPdb Ligand ID: 10126

Synonyms: compound 5i [PMID: 24099220]
Compound class: Synthetic organic
Comment: Compound 5i is a tryptanthrin analogue that acts as an inhibitor of indoleamine 2, 3-dioxygenase (IDO) 1 and IDO2 [1-2]. It is a non-competitive inhibitor of IDO2.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 94.58
Molecular weight 293.04
XLogP 2.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES [O-][N+](=O)c1ccc2c(c1)C(=O)c1n2c(=O)c2c(n1)cccc2
Isomeric SMILES [O-][N+](=O)c1ccc2c(c1)C(=O)c1n2c(=O)c2c(n1)cccc2
InChI InChI=1S/C15H7N3O4/c19-13-10-7-8(18(21)22)5-6-12(10)17-14(13)16-11-4-2-1-3-9(11)15(17)20/h1-7H
InChI Key UFMQJYHLIUACCG-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Synonyms
compound 5i [PMID: 24099220]
Database Links
ChEMBL Ligand CHEMBL432537
GtoPdb PubChem SID 381118836
PubChem CID 478573
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