epacadostat   

GtoPdb Ligand ID: 8221

Synonyms: IDO inhibitor 1 | INCB 24360 | INCB-24360 | INCB024360
Compound class: Synthetic organic
Comment: Epacadostat (INCB024360) is an orally bioavailable, potent, small molecule inhibitor of indoleamine-2,3-dioxygenase 1 (IDO1) [1,4], with therapeutic potential in immunodeficiency-associated abnormalities, including cancer.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 5
Rotatable bonds 8
Topological polar surface area 160.09
Molecular weight 436.99
XLogP 1.55
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=NC(=c1[nH]onc1NCCNS(=O)(=O)N)Nc1ccc(c(c1)Br)F
Isomeric SMILES O=N/C(=c\1/[nH]onc1NCCNS(=O)(=O)N)/Nc1ccc(c(c1)Br)F
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/h1-2,5,16-17,19H,3-4H2,(H,15,20)(H2,14,22,23)/b11-9+
InChI Key YPBKTZBXSBLTDK-PKNBQFBNSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(3E)-3-[(3-bromo-4-fluoroanilino)-nitrosomethylidene]-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole
International Nonproprietary Names
INN number INN
10180 epacadostat
Synonyms
IDO inhibitor 1 | INCB 24360 | INCB-24360 | INCB024360
Database Links
CAS Registry No. 1204669-58-8 (source: WHO INN record)
ChEMBL Ligand CHEMBL3545369
GtoPdb PubChem SID 249565901
PubChem CID 135564890
RCSB PDB Ligand BBJ
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