EPACADOSTAT

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Synonyms
Status
Molecule Category Free-form
ATC L01XX58
UNII 71596A9R13

Structure

InChI Key FBKMWOJEPMPVTQ-UHFFFAOYSA-N
Smiles NS(=O)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChI
InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13BrFN7O4S
Molecular Weight 438.24
AlogP 0.42
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 167.76
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
Indoleamine 2,3-dioxygenase inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
8-13 3.4-710 - - 32-101.2
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
8-13 3.4-710 - - 92-101.2
Mus musculus
- 74-74 - - 32-82.9

Target Conservation

Protein: Indoleamine 2,3-dioxygenase
Description: Indoleamine 2,3-dioxygenase 1
Organism : Homo sapiens
P14902 ENSG00000131203

Cross References

Resources Reference
ChEMBL CHEMBL3545369
DrugBank DB11717
FDA SRS 71596A9R13
Guide to Pharmacology 8221
PDB BBJ
PubChem 135564890
SureChEMBL SCHEMBL18823200
ZINC ZINC000113208009
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